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Stearyl alcohol

Odors

Receptor Interaction

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

General Information

Common Name: Stearyl alcohol
IUPAC Name: octadecan-1-ol
Molecular Formula: C18H38O
SMILES: CCCCCCCCCCCCCCCCCCO
Inchi: 1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
Inchi Key: GLDOVTGHNKAZLK-UHFFFAOYSA-N
Cas No: 112-92-5

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 8221
Zinc: ZINC8214679
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.49
Mass (g/mol) 270.292
Molar Refractivity 89.80
Net Charge
HBD 1
HBA 1
Rt Bonds 16
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 57.00 to 60.00
Boiling Point (°C@760.00mm Hg) 333.00 to 335.00
Vapor Pressure (mmHg@25.00 °C) 0.000009
Vapor Density (Air =1) 9.3
Fraction Csp3 1.00
LogP 6.24
iLOGP 4.86
XLOGP3 8.20
WLOGP 6.24
MLOGP 4.93
ESOL Log S -5.63
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -8.49
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -6.57
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) -2.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.906
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.475
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 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0