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Propyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl cinnamate
IUPAC Name: propyl (E)-3-phenylprop-2-enoate
Molecular Formula: C8H12O4
SMILES: CCCOC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+
Inchi Key: OLLPXZHNCXACMM-CMDGGOBGSA-N
Cas No: 7778-83-8

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: 5270647
Zinc: ZINC1530406
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.18
Mass (g/mol) 190.099
Molar Refractivity 42.67
Net Charge
HBD
HBA 4
Rt Bonds 6
Rings 1
TPSA 52.60
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 12.00 to 13.00
Boiling Point (°C@760.00mm Hg) 283.00 to 284.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.653
iLOGP 2.42
XLOGP3 0.94
WLOGP 0.67
MLOGP 0.84
ESOL Log S -1.10
ESOL Solubility (mg/ml) 13.6
ESOL Solubility (mol/l) 0.079
ESOL Class: esol_class Very soluble
Ali Log S -1.63
Ali Solubility (mg/ml) 4.02
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.93
Silicos-IT Solubility (mg/ml) 20.3
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.921
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.697
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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