Hexyl cinnamate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Hexyl cinnamate
IUPAC Name: hexyl (E)-3-phenylprop-2-enoate
Molecular Formula: C15H20O2
SMILES: CCCCCCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C15H20O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h5-7,9-12H,2-4,8,13H2,1H3/b12-11+
Inchi Key: UYWPFEKMTYDVQM-VAWYXSNFSA-N
Cas No: 3488-00-4

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6437300
Zinc: ZINC2598059
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.32
Mass (g/mol) 232.146
Molar Refractivity 71.47
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 324.00 
Vapor Pressure (mmHg@25.00 °C) 0.000126
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 3.823
iLOGP 3.51
XLOGP3 4.96
WLOGP 3.71
MLOGP 3.56
ESOL Log S -4.14
ESOL Solubility (mg/ml) 0.017
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.25
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.59
Silicos-IT Solubility (mg/ml) 0.01
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) -4.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.834
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.151
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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