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

1-Phenylethenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Phenylethenyl acetate
IUPAC Name: 1-phenylethenyl acetate
Molecular Formula: C10H10O2
SMILES: CC(=O)OC(=C)C1=CC=CC=C1
Inchi: 1S/C10H10O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-7H,1H2,2H3
Inchi Key: HWCUCNKPBMGSSC-UHFFFAOYSA-N
Cas No: 2206-94-2

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 75153
Zinc: ZINC1562433
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 162.068
Molar Refractivity 47.43
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)
Boiling Point (°C@760.00mm Hg) 247.57 
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.22
iLOGP 2.16
XLOGP3 2.24
WLOGP 2.22
MLOGP 2.20
ESOL Log S -2.43
ESOL Solubility (mg/ml) 0.604
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.43
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.91
Silicos-IT Solubility (mg/ml) 0.2
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) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.702
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.485
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