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Styryl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Styryl acetate
IUPAC Name: [(E)-2-phenylethenyl] acetate
Molecular Formula: C10H10O2
SMILES: CC(=O)OC=CC1=CC=CC=C1
Inchi: 1S/C10H10O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
Inchi Key: FMFHUEMLVAIBFI-BQYQJAHWSA-N
Cas No: 10521-96-7

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: 5960065
Zinc: ZINC5161006
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) 243.00 to 244.00
Vapor Pressure (mmHg@25.00 °C) 0.032
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 2.22
iLOGP 2.07
XLOGP3 2.10
WLOGP 2.11
MLOGP 2.20
ESOL Log S -2.34
ESOL Solubility (mg/ml) 0.74
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.28
Ali Solubility (mg/ml) 0.85
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.55
Silicos-IT Solubility (mg/ml) 0.45
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) -5.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.654
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.13
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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