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Cyclohexyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cyclohexyl cinnamate
IUPAC Name: cyclohexyl (E)-3-phenylprop-2-enoate
Molecular Formula: C8H16O
SMILES: C1CCC(CC1)OC(=O)C=CC2=CC=CC=C2
Inchi: 1S/C15H18O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2/b12-11+
Inchi Key: GCFAUZGWPDYAJN-VAWYXSNFSA-N
Cas No: 7779-17-1

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5357153
Zinc: ZINC1697366
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 230.131
Molar Refractivity 41.26
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings 2
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 82.40 @ 0.00 mm Hg
Boiling Point (°C@760.00mm Hg) 195.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 3.576
iLOGP 2.43
XLOGP3 2.33
WLOGP 2.11
MLOGP 2.07
ESOL Log S -1.84
ESOL Solubility (mg/ml) 1.86
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -2.39
Ali Solubility (mg/ml) 0.52
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.39
Silicos-IT Solubility (mg/ml) 5.19
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.875
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.825
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
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