Identification
- Generic Name
- Cyclohexylformamide
- DrugBank Accession Number
- DB03559
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for Cyclohexylformamide (DB03559)
- Weight
-
Average: 127.1842
Monoisotopic: 127.099714043 - Chemical Formula
- C7H13NO
- Synonyms
-
- Formamidocyclohexane
- N-cyclohexylformamide
- N-formylcyclohexylamine
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UAlcohol dehydrogenase 1C Not Available Humans UAlcohol dehydrogenase 4 Not Available Humans - Absorption
-
Not Available
- Volume of distribution
-
Not Available
- Protein binding
-
Not Available
- Metabolism
- Not Available
- Route of elimination
-
Not Available
- Half-life
-
Not Available
- Clearance
-
Not Available
- Adverse Effects
-
Improve decision support & research outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- Secondary carboxylic acid amides
- Alternative Parents
- Organopnictogen compounds/Organonitrogen compounds/Organic oxides/Hydrocarbon derivatives/Carbonyl compounds
- Substituents
- Aliphatic homomonocyclic compound/Carbonyl group/Hydrocarbon derivative/Organic nitrogen compound/Organic oxide/Organic oxygen compound/Organonitrogen compound/Organooxygen compound/Organopnictogen compound/Secondary carboxylic acid amide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- formamides, alicyclic compound (CHEBI: 17945)/a small molecule (N-CYCLOHEXYLFORMAMIDE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X2CFE4SDT6
- CAS number
- 766-93-8
- InChI Key
- SWGXDLRCJNEEGZ-UHFFFAOYSA-N
- InChI
-
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
- IUPAC Name
-
N-cyclohexylformamide
- SMILES
-
[H]C(=O)NC1CCCCC1
References
- 一般引用
- Not Available
- External Links
-
- KEGG Compound
- C11519
- PubChem Compound
- 13017
- PubChem Substance
- 46505617
- ChemSpider
- 12476
- BindingDB
- 50064278
- ChEBI
- 17945
- ChEMBL
- CHEMBL46778
- ZINC
- ZINC000000332634
- PDBe Ligand
- CXF
- PDB Entries
- 1e3i/1ldy/7rm6/7u9n/7uq9/7utw/8eiw/8eix/8eiy/8g39
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
-
Not Available
- Packagers
-
Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- 固体
- Experimental Properties
- Not Available
- Predicted Properties
-
Property Value Source Water Solubility 18.8 mg/mL ALOGPS logP 1.23 ALOGPS logP 0.94 Chemaxon logS -0.83 ALOGPS pKa (Strongest Acidic) 16.45 Chemaxon pKa (Strongest Basic) -0.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.1 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 35.89 m3·mol-1 Chemaxon Polarizability 14.44 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9809 Blood Brain Barrier + 0.9919 Caco-2 permeable + 0.6551 P-glycoprotein substrate Non-substrate 0.8128 P-glycoprotein inhibitor I Non-inhibitor 0.9629 P-glycoprotein inhibitor II Non-inhibitor 0.9581 Renal organic cation transporter Non-inhibitor 0.7983 CYP450 2C9 substrate Non-substrate 0.8008 CYP450 2D6 substrate Non-substrate 0.7603 CYP450 3A4 substrate Non-substrate 0.6784 CYP450 1A2 substrate Non-inhibitor 0.7347 CYP450 2C9 inhibitor Non-inhibitor 0.9598 CYP450 2D6 inhibitor Non-inhibitor 0.9609 CYP450 2C19 inhibitor Non-inhibitor 0.8485 CYP450 3A4 inhibitor Non-inhibitor 0.9831 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8177 Ames test Non AMES toxic 0.9216 Carcinogenicity Non-carcinogens 0.8913 Biodegradation Ready biodegradable 0.6611 Rat acute toxicity 1.8207 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9284 hERG inhibition (predictor II) Non-inhibitor 0.9492
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - GC-EI-TOF GC-MS splash10-002b-9800000000-c046d3ddb4e2264ab04b GC-MS Spectrum - GC-EI-TOF GC-MS splash10-004i-0900000000-14b5a72b8231892203af Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- ADH1C
- Uniprot ID
- P00326
- Uniprot Name
- Alcohol dehydrogenase 1C
- 分子量
- 39867.27哒
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- ADH4
- Uniprot ID
- P08319
- Uniprot Name
- Alcohol dehydrogenase 4
- 分子量
- 40221.335 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52