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Phenyl acetate

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

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Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Phenyl acetate
IUPAC Name: phenyl acetate
Molecular Formula: C10H12O2
SMILES: CC(=O)OC1=CC=CC=C1
Inchi: 1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
Inchi Key: IPBVNPXQWQGGJP-UHFFFAOYSA-N
Cas No: 122-79-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 31229
Zinc: ZINC388064
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 136.052
Molar Refractivity 47.71
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) -30
Boiling Point (°C@760.00mm Hg) 196.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.418
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.612
iLOGP 1.97
XLOGP3 1.61
WLOGP 1.83
MLOGP 1.74
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.48
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.77
Ali Solubility (mg/ml) 2.76
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.26
Silicos-IT Solubility (mg/ml) 0.09
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) -6.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.636
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.026
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