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Cinnamyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cinnamyl butyrate
IUPAC Name: [(E)-3-phenylprop-2-enyl] butanoate
Molecular Formula: C8H8O3
SMILES: CCCC(=O)OCC=CC1=CC=CC=C1
Inchi: 1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
Inchi Key: YZYPQKZWNXANRB-UXBLZVDNSA-N
Cas No: 78761-39-4

Functional Group

Acid
Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5355254
Zinc: ZINC1661151
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.15
Mass (g/mol) 204.115
Molar Refractivity 39.70
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 1
TPSA 39.44
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 300.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.043
iLOGP 2.19
XLOGP3 1.54
WLOGP 1.36
MLOGP 0.35
ESOL Log S -1.89
ESOL Solubility (mg/ml) 1.95
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -1.98
Ali Solubility (mg/ml) 1.6
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.76
Silicos-IT Solubility (mg/ml) 2.64
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.783
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.571
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0