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Octyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Octyl cinnamate
IUPAC Name: octyl (E)-3-phenylprop-2-enoate
Molecular Formula: C16H14O2
SMILES: CCCCCCCCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C17H24O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+
Inchi Key: VIKVSUVYUVJHOA-BUHFOSPRSA-N
Cas No: 69038-78-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5273468
Zinc: ZINC2598061
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 238.28
Mass (g/mol) 260.178
Molar Refractivity 71.92
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 336.00 
Vapor Pressure (mmHg@25.00 °C) 0.000015
Vapor Density (Air =1)
Fraction Csp3 0.06
LogP 4.604
iLOGP 2.60
XLOGP3 3.81
WLOGP 3.18
MLOGP 3.57
ESOL Log S -3.88
ESOL Solubility (mg/ml) 0.031
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.06
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.11
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.934
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.764
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0