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Methyl palmitate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Methyl palmitate
IUPAC Name: methyl hexadecanoate
Molecular Formula: C17H34O2
SMILES: CCCCCCCCCCCCCCCC(=O)OC
Inchi: 1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
Inchi Key: FLIACVVOZYBSBS-UHFFFAOYSA-N
Cas No: 112-39-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 8181
Zinc: ZINC43871947
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.45
Mass (g/mol) 270.256
Molar Refractivity 85.12
Net Charge
HBD
HBA 2
Rt Bonds 15
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 32.00 to 35.00
Boiling Point (°C@760.00mm Hg) 185.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.000149
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.641
iLOGP 4.41
XLOGP3 7.38
WLOGP 5.64
MLOGP 4.44
ESOL Log S -5.18
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.76
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.01
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 1
PgP Substrate 0
Log Kp (cm/s) -2.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.831
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.74
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