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gamma-Stearolactone

Odors

Receptor Interaction

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

General Information

Common Name: gamma-Stearolactone
IUPAC Name: 5-tetradecyloxolan-2-one
Molecular Formula: C18H34O2
SMILES: CCCCCCCCCCCCCCC1CCC(=O)O1
Inchi: 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(19)20-17/h17H,2-16H2,1H3
Inchi Key: GYDWWIHJZSCRGV-UHFFFAOYSA-N
Cas No: 502-26-1

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 10396
Zinc: ZINC49878340
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 282.46
Mass (g/mol) 282.256
Molar Refractivity 87.81
Net Charge
HBD
HBA 2
Rt Bonds 13
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 0
Melting Point (°C) 36.00 to 40.00
Boiling Point (°C@760.00mm Hg) 374.00 to 375.00
Vapor Pressure (mmHg@25.00 °C) 0.000007
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.783
iLOGP 4.41
XLOGP3 7.05
WLOGP 5.78
MLOGP 4.28
ESOL Log S -5.17
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.42
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.03
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) -3.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.651
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.895
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 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0