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cis-Amyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-Amyl cinnamate
IUPAC Name: pentyl (Z)-3-phenylprop-2-enoate
Molecular Formula: C14H18O2
SMILES: CCCCCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10-
Inchi Key: QDRJCWZGTMRXCL-KHPPLWFESA-N
Cas No: 3487-99-8

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6436780
Zinc: ZINC1677810
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.29
Mass (g/mol) 218.131
Molar Refractivity 66.66
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 312.00 
Vapor Pressure (mmHg@25.00 °C) 0.00087
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 3.433
iLOGP 3.21
XLOGP3 4.42
WLOGP 3.32
MLOGP 3.31
ESOL Log S -3.79
ESOL Solubility (mg/ml) 0.035
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.69
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.19
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) -4.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.911
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.887
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