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Isopentyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopentyl cinnamate
IUPAC Name: 3-methylbutyl (E)-3-phenylprop-2-enoate
Molecular Formula: C17H24O2
SMILES: CC(C)CCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+
Inchi Key: JFHCDEYLWGVZMX-CMDGGOBGSA-N
Cas No: 7779-65-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 5273467
Zinc: ZINC1849805
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 260.37
Mass (g/mol) 218.131
Molar Refractivity 81.08
Net Charge
HBD
HBA 2
Rt Bonds 10
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 310.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP 3.289
iLOGP 3.64
XLOGP3 6.04
WLOGP 4.49
MLOGP 4.06
ESOL Log S -4.83
ESOL Solubility (mg/ml) 0.004
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 -5.40
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) -3.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.141
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.528
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0