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3-Phenylpropionic acid

Odors

Receptor Interaction

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

General Information

Common Name: 3-Phenylpropionic acid
IUPAC Name: 3-Phenylpropionic acid
Molecular Formula: C9H10O2
SMILES: C1=CC=C(C=C1)CCC(=O)O
Inchi: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
Inchi Key: XMIIGOLPHOKFCH-UHFFFAOYSA-N
Cas No: 501-52-0

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 107
Zinc: ZINC154564
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.17
Mass (g/mol) 150.068
Molar Refractivity 42.79
Net Charge -1
HBD 1
HBA 2
Rt Bonds 3
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 107
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.704
iLOGP 1.50
XLOGP3 1.84
WLOGP 1.70
MLOGP 1.98
ESOL Log S -2.14
ESOL Solubility (mg/ml) 1.1
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.24
Ali Solubility (mg/ml) 0.86
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.56
Silicos-IT Solubility (mg/ml) 0.41
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.91
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.33
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