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1-Hexadecanol

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: 1-Hexadecanol
IUPAC Name: hexadecan-1-ol
Molecular Formula: C16H34O
SMILES: CCCCCCCCCCCCCCCCO
Inchi: 1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Inchi Key: BXWNKGSJHAJOGX-UHFFFAOYSA-N
Cas No: 36653-82-4

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 2682
Zinc: ZINC8214519
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 242.44
Mass (g/mol) 242.261
Molar Refractivity 80.19
Net Charge
HBD 1
HBA 1
Rt Bonds 14
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 17
Aromatic Heavy Atoms 0
Melting Point (°C) 50.00 to 55.00
Boiling Point (°C@760.00mm Hg) 344
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1) 8.34
Fraction Csp3 1.00
LogP 5.46
iLOGP 4.41
XLOGP3 7.11
WLOGP 5.46
MLOGP 4.45
ESOL Log S -4.90
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.35
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.77
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -2.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.909
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.53
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