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Identification
Name(2R)-2-benzyl-3-nitropropanoic acid
Accession NumberDB06924
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 209.1986
Monoisotopic: 209.068807845
Chemical FormulaC10H11NO4
InChI KeyGCXOTBPCUQHSAO-SECBINFHSA-N
InChI
InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
IUPAC Name
(2R)-2-benzyl-3-nitropropanoic acid
SMILES
[H][C@@](CC1=CC=CC=C1)(C[N+]([O-])=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentBeta Amino Acids and Derivatives
Alternative parentsPhenylpropanoic Acids; Phenylpropylamines; Nitro Compounds; Nitronic Acids; Organic Oxoazanium Compounds; Polyamines; Enolates; Carboxylic Acids
Substituentsbenzene; nitronic acid; nitro compound; organic oxoazanium; polyamine; enolate; carboxylic acid; organonitrogen compound; amine
Classification descriptionThis compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
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 + 0.8501
Blood Brain Barrier + 0.7162
Caco-2 permeable - 0.522
P-glycoprotein substrate Non-substrate 0.8197
P-glycoprotein inhibitor I Non-inhibitor 0.9451
P-glycoprotein inhibitor II Non-inhibitor 0.9902
Renal organic cation transporter Non-inhibitor 0.8651
CYP450 2C9 substrate Non-substrate 0.8311
CYP450 2D6 substrate Non-substrate 0.8536
CYP450 3A4 substrate Non-substrate 0.6271
CYP450 1A2 substrate Non-inhibitor 0.6094
CYP450 2C9 substrate Non-inhibitor 0.901
CYP450 2D6 substrate Non-inhibitor 0.9241
CYP450 2C19 substrate Non-inhibitor 0.858
CYP450 3A4 substrate Non-inhibitor 0.9757
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9765
Ames test AMES toxic 0.6971
Carcinogenicity Non-carcinogens 0.5937
Biodegradation Ready biodegradable 0.8274
Rat acute toxicity 2.2475 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7552
hERG inhibition (predictor II) Non-inhibitor 0.9409
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.445ALOGPS
logP1.44ALOGPS
logP1.86ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.12 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.64 m3·mol-1ChemAxon
Polarizability19.68 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound24768537
PubChem Substance99443395
ChemSpider23319419
HET23N
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Carboxypeptidase A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Carboxypeptidase A1 P15085 Details

References:

  1. 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

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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04