NAV

N-Benzylformamide

Identification

Generic Name
N-Benzylformamide
DrugBank Accession Number
DB02481
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 135.1632
Monoisotopic: 135.068413915
Chemical Formula
C8H9NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1BNot AvailableHumans
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" 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 by Classyfire
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
Aromatic homomonocyclic compound / Carboximidic acid / Carboximidic acid derivative / Hydrocarbon derivative / Monocyclic benzene moiety / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
formamides (CHEBI:41117) / a small molecule (CPD-7268)
Affected organisms
Not Available

Chemical Identifiers

UNII
L363D92ELK
CAS number
6343-54-0
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

References

General References
Not Available
KEGG Compound
C15561
PubChem Compound
80654
PubChem Substance
46506926
ChemSpider
72839
BindingDB
50064288
ChEBI
41117
ChEMBL
CHEMBL46293
ZINC
ZINC000087515328
PDBe Ligand
BNF
PDB Entries
1u3u / 5vl0

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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)-1.3Chemaxon
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-MSsplash10-0006-9300000000-d58075cfb0ac843e7262
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-bb5556bb992746ca711a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-85c2e9e166bd8749f9d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-8db47b3ad39a1ec3b83d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-d03db40baa3941839b40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-7a9894f357f6011c6d84
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a2191cc904ed097275d6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-128.2891701
predicted
DarkChem Lite v0.1.0
[M-H]-124.65875
predicted
DeepCCS 1.0 (2019)
[M+H]+128.5478701
predicted
DarkChem Lite v0.1.0
[M+H]+127.80409
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.9804701
predicted
DarkChem Lite v0.1.0
[M+Na]+136.73285
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alcohol dehydrogenase 1B
Kind
Protein
Organism
Humans
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17