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Terpinyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Terpinyl cinnamate
IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
Molecular Formula: C19H24O2
SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C=CC2=CC=CC=C2
Inchi: 1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+
Inchi Key: CKYQZYGVFMSSKH-SDNWHVSQSA-N
Cas No: 10024-56-3

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6435837
Zinc: ZINC1850776
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 284.39
Mass (g/mol) 284.178
Molar Refractivity 88.14
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 360.00 
Vapor Pressure (mmHg@25.00 °C) 0.000002
Vapor Density (Air =1)
Fraction Csp3 0.42
LogP 4.768
iLOGP 3.67
XLOGP3 6.04
WLOGP 4.66
MLOGP 4.05
ESOL Log S -5.29
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.37
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.57
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) -3.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.947
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.273
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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 1
OCT2 inhibitor 0