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Cinnamyl isovalerate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cinnamyl isovalerate
IUPAC Name: [(E)-3-phenylprop-2-enyl] 3-methylbutanoate
Molecular Formula: C17H26O2
SMILES: CC(C)CC(=O)OCC=CC1=CC=CC=C1
Inchi: 1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
Inchi Key: FOCMOGKCPPTERB-RMKNXTFCSA-N
Cas No: 69121-78-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5355855
Zinc: ZINC1677811
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 262.39
Mass (g/mol) 218.131
Molar Refractivity 82.13
Net Charge
HBD
HBA 2
Rt Bonds 9
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 313.00 to 315.00
Vapor Pressure (mmHg@25.00 °C) 0.00026
Vapor Density (Air =1)
Fraction Csp3 0.53
LogP 3.289
iLOGP 3.91
XLOGP3 5.16
WLOGP 4.33
MLOGP 3.74
ESOL Log S -4.36
ESOL Solubility (mg/ml) 0.012
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.29
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.21
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) -4.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.995
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.32
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