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Methyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methyl cinnamate
IUPAC Name: methyl (E)-3-phenylprop-2-enoate
Molecular Formula: C11H20O2
SMILES: COC(=O)C=CC1=CC=CC=C1
Inchi: 1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
Inchi Key: CCRCUPLGCSFEDV-BQYQJAHWSA-N
Cas No: 1754-62-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 637520
Zinc: ZINC896129
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.28
Mass (g/mol) 162.068
Molar Refractivity 55.80
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 36.00 to 38.00
Boiling Point (°C@760.00mm Hg) 254.00 to 255.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1) 5.5
Fraction Csp3 0.73
LogP 1.873
iLOGP 3.26
XLOGP3 3.65
WLOGP 3.08
MLOGP 2.76
ESOL Log S -2.82
ESOL Solubility (mg/ml) 0.279
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.89
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.85
Silicos-IT Solubility (mg/ml) 0.26
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) -4.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.697
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.686
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