Prenyl acetate

Odors

Receptor Interaction

Odor Profile

Strength: medium
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.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: Prenyl acetate
IUPAC Name: 3-methylbut-2-enyl acetate
Molecular Formula: C7H12O2
SMILES: CC(=CCOC(=O)C)C
Inchi: 1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
Inchi Key: XXIKYCPRDXIMQM-UHFFFAOYSA-N
Cas No: 1191-16-8

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 14489
Zinc: ZINC2039792
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 36.57
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 148.00 to 149.00
Vapor Pressure (mmHg@25.00 °C) 3.987
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 1.516
iLOGP 2.29
XLOGP3 1.83
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.59
ESOL Solubility (mg/ml) 3.3
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.27
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.19
Silicos-IT Solubility (mg/ml) 8.35
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.222
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.044
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