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Phenylpyruvic acid

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Phenylpyruvic acid
IUPAC Name: 2-oxo-3-phenylpropanoic acid
Molecular Formula: C9H8O3
SMILES: C1=CC=C(C=C1)CC(=O)C(=O)O
Inchi: 1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Inchi Key: BTNMPGBKDVTSJY-UHFFFAOYSA-N
Cas No: 156-06-9

Functional Group

Acid
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 997
Zinc: ZINC901485
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.16
Mass (g/mol) 164.047
Molar Refractivity 42.99
Net Charge -1
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 54.37
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 150
Boiling Point (°C@760.00mm Hg) 299.00 to 300.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 0.883
iLOGP 0.81
XLOGP3 1.27
WLOGP 0.88
MLOGP 1.02
ESOL Log S -1.83
ESOL Solubility (mg/ml) 2.43
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 1.6
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.12
Silicos-IT Solubility (mg/ml) 1.26
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.40
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.843
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.555
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0