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Allyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl cinnamate
IUPAC Name: prop-2-enyl (E)-3-phenylprop-2-enoate
Molecular Formula: C6H10O2
SMILES: C=CCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+
Inchi Key: KCMITHMNVLRGJU-CMDGGOBGSA-N
Cas No: 1866-31-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 641423
Zinc: ZINC1577285
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.14
Mass (g/mol) 188.084
Molar Refractivity 32.25
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 289.00 to 290.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.429
iLOGP 1.44
XLOGP3 1.37
WLOGP 1.28
MLOGP 1.17
ESOL Log S -1.28
ESOL Solubility (mg/ml) 6.01
ESOL Solubility (mol/l) 0.053
ESOL Class: esol_class Very soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 2
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.11
Silicos-IT Solubility (mg/ml) 88.8
Silicos-IT Solubility (mol/l) 0.78
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.02
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.736
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.31
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
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