N-Benzylformamide

Identification

Name
N-Benzylformamide
Accession Number
DB02481  (EXPT00729)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
L363D92ELK
CAS number
6343-54-0
Weight
Average: 135.1632
Monoisotopic: 135.068413915
Chemical Formula
C8H9NO
InChI Key
IIBOGKHTXBPGEI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
IUPAC Name
N-benzylformamide
SMILES
O=CNCC1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1BNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C15561
PubChem Compound
80654
PubChem Substance
46506926
ChemSpider
72839
BindingDB
50064288
ChEBI
41117
ChEMBL
CHEMBL46293
HET
BNF
PDB Entries
1u3u / 5vl0

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.97 mg/mLALOGPS
logP1.08ALOGPS
logP0.87ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
pKa (Strongest Basic)-0.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.48 m3·mol-1ChemAxon
Polarizability14.42 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9926
Blood Brain Barrier+0.9928
Caco-2 permeable+0.8736
P-glycoprotein substrateNon-substrate0.8336
P-glycoprotein inhibitor INon-inhibitor0.9779
P-glycoprotein inhibitor IINon-inhibitor0.937
Renal organic cation transporterNon-inhibitor0.7727
CYP450 2C9 substrateNon-substrate0.831
CYP450 2D6 substrateNon-substrate0.806
CYP450 3A4 substrateNon-substrate0.7788
CYP450 1A2 substrateInhibitor0.5852
CYP450 2C9 inhibitorNon-inhibitor0.79
CYP450 2D6 inhibitorNon-inhibitor0.9433
CYP450 2C19 inhibitorNon-inhibitor0.6374
CYP450 3A4 inhibitorNon-inhibitor0.9565
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6497
Ames testNon AMES toxic0.9181
CarcinogenicityNon-carcinogens0.671
BiodegradationReady biodegradable0.5787
Rat acute toxicity1.7112 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.91
hERG inhibition (predictor II)Non-inhibitor0.9425
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds / Carboximidic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Organic 1,3-dipolar compound / Propargyl-type 1,3-dipolar organic compound / Carboximidic acid derivative / Carboximidic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
formamides (CHEBI:41117) / a small molecule (CPD-7268)

Targets

Details
1. Alcohol dehydrogenase 1B
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1B
Uniprot ID
P00325
Uniprot Name
Alcohol dehydrogenase 1B
Molecular Weight
39854.21 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:58