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Ethyl cinnamate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: Ethyl cinnamate
IUPAC Name: ethyl (E)-3-phenylprop-2-enoate
Molecular Formula: C10H10O
SMILES: CCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
Inchi Key: KBEBGUQPQBELIU-CMDGGOBGSA-N
Cas No: 103-36-6

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 637758
Zinc: ZINC12358720 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.19
Mass (g/mol) 176.084
Molar Refractivity 46.35
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 6.00 to 7.50
Boiling Point (°C@760.00mm Hg) 271.00 to 272.00
Vapor Pressure (mmHg@25.00 °C) 0.00327
Vapor Density (Air =1) 6
Fraction Csp3 0.10
LogP 2.263
iLOGP 2.00
XLOGP3 2.07
WLOGP 2.18
MLOGP 2.31
ESOL Log S -2.32
ESOL Solubility (mg/ml) 0.696
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.06
Ali Solubility (mg/ml) 1.28
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.23
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) -5.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.789
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.815
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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