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Identification
NameBenzylamine
Accession NumberDB02464  (EXPT00400)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number100-46-9
WeightAverage: 107.1531
Monoisotopic: 107.073499293
Chemical FormulaC7H9N
InChI KeyInChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
IUPAC Name
phenylmethanamine
SMILES
NCC1=CC=CC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassNot Available
Direct parentBenzene and Substituted Derivatives
Alternative parentsPolyamines; Monoalkylamines
Substituentspolyamine; primary amine; primary aliphatic amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9926
Blood Brain Barrier + 0.9382
Caco-2 permeable + 0.8407
P-glycoprotein substrate Non-substrate 0.8225
P-glycoprotein inhibitor I Non-inhibitor 0.9845
P-glycoprotein inhibitor II Non-inhibitor 0.9601
Renal organic cation transporter Non-inhibitor 0.6882
CYP450 2C9 substrate Non-substrate 0.8819
CYP450 2D6 substrate Non-substrate 0.6766
CYP450 3A4 substrate Non-substrate 0.8479
CYP450 1A2 substrate Inhibitor 0.8224
CYP450 2C9 substrate Inhibitor 0.5721
CYP450 2D6 substrate Non-inhibitor 0.8321
CYP450 2C19 substrate Non-inhibitor 0.7125
CYP450 3A4 substrate Non-inhibitor 0.8658
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.679
Ames test Non AMES toxic 0.9473
Carcinogenicity Non-carcinogens 0.5871
Biodegradation Ready biodegradable 0.6776
Rat acute toxicity 2.3096 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8813
hERG inhibition (predictor II) Non-inhibitor 0.8996
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point10 °CPhysProp
boiling point185 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.09HANSCH,C ET AL. (1995)
pKa9.33 (at 25 °C)WEAST,RC (1985)
Predicted Properties
PropertyValueSource
water solubility9.71e+00 g/lALOGPS
logP0.9ALOGPS
logP1.1ChemAxon
logS-1ALOGPS
pKa (strongest basic)9.51ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area26.02ChemAxon
rotatable bond count1ChemAxon
refractivity34.53ChemAxon
polarizability12.32ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis Reference

Richard A. Plunkett, Jerry L. Neff, Timothy A. Bemish, “Process for the production of benzylamine and dibenzylamine.” U.S. Patent US4163025, issued May, 1971.

US4163025
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC15562
PubChem Compound7504
PubChem Substance46507683
ChemSpider7223
ChEBI40538
ChEMBL
HETABN
WikipediaBenzylamine
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Trypsin-2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-2 P07478 Details

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
  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
  3. 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. Pubmed

2. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 Details

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
  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
  3. 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. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18