OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Phenylacetic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: very low, not quantified

General Information

Common Name: Phenylacetic acid
IUPAC Name: 2-phenylacetic acid
Molecular Formula: C8H8O2
SMILES: C1=CC=C(C=C1)CC(=O)O
Inchi: 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Inchi Key: WLJVXDMOQOGPHL-UHFFFAOYSA-N
Cas No: 103-82-2

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 999
Zinc: ZINC388462
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 136.052
Molar Refractivity 37.99
Net Charge -1
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 76.00 to 78.00
Boiling Point (°C@760.00mm Hg) 265.00 to 266.00
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1) 4
Fraction Csp3 0.12
LogP 1.314
iLOGP 1.23
XLOGP3 1.41
WLOGP 1.31
MLOGP 1.66
ESOL Log S -1.88
ESOL Solubility (mg/ml) 1.78
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -1.80
Ali Solubility (mg/ml) 2.17
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 0.98
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) -6.13
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.804
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.845
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