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Methyl stearate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Methyl stearate
IUPAC Name: methyl octadecanoate
Molecular Formula: C19H38O2
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC
Inchi: 1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
Inchi Key: HPEUJPJOZXNMSJ-UHFFFAOYSA-N
Cas No: 112-61-8

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 8201
Zinc: ZINC67913216
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 298.50
Mass (g/mol) 298.287
Molar Refractivity 94.73
Net Charge
HBD
HBA 2
Rt Bonds 17
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C) 37.00 to 41.00
Boiling Point (°C@760.00mm Hg) 368.00 to 371.00
Vapor Pressure (mmHg@25.00 °C) 0.000031
Vapor Density (Air =1)
Fraction Csp3 0.95
LogP 6.421
iLOGP 4.81
XLOGP3 8.35
WLOGP 6.42
MLOGP 4.91
ESOL Log S -5.83
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.77
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.81
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -2.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.843
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.681
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