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Eugenyl isovalerate

Odors

Receptor Interaction

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

General Information

Common Name: Eugenyl isovalerate
IUPAC Name: (2-methoxy-4-prop-2-enylphenyl) 3-methylbutanoate
Molecular Formula: C15H24O2
SMILES: CC(C)CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Inchi: 1S/C15H20O3/c1-5-6-12-7-8-13(14(10-12)17-4)18-15(16)9-11(2)3/h5,7-8,10-11H,1,6,9H2,2-4H3
Inchi Key: PLUVLWUSXQCTNH-UHFFFAOYSA-N
Cas No: 61114-24-7

Functional Group

Alkene
Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 3085213
Zinc: ZINC14589803
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.35
Mass (g/mol) 248.141
Molar Refractivity 72.44
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 1
TPSA 26.30
Hetero Atoms 3
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C) 85.00 
Boiling Point (°C@760.00mm Hg) 221.00 to 223.00
Vapor Pressure (mmHg@25.00 °C) 0.000469
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 3.375
iLOGP 3.36
XLOGP3 3.66
WLOGP 4.02
MLOGP 3.35
ESOL Log S -3.22
ESOL Solubility (mg/ml) 0.144
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.90
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.23
Silicos-IT Solubility (mg/ml) 0.14
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.973
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.218
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0