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1-Tridecanol

Odors

Receptor Interaction

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

General Information

Common Name: 1-Tridecanol
IUPAC Name: tridecan-1-ol
Molecular Formula: C13H28O
SMILES: CCCCCCCCCCCCCO
Inchi: 1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
Inchi Key: XFRVVPUIAFSTFO-UHFFFAOYSA-N
Cas No: 112-70-9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 8207
Zinc: ZINC1680803
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.36
Mass (g/mol) 200.214
Molar Refractivity 65.77
Net Charge
HBD 1
HBA 1
Rt Bonds 11
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 32.00 to 33.00
Boiling Point (°C@760.00mm Hg) 155.00 to 156.00 @ 15.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 4.29
iLOGP 3.65
XLOGP3 5.49
WLOGP 4.29
MLOGP 3.68
ESOL Log S -3.81
ESOL Solubility (mg/ml) 0.031
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.67
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.55
Silicos-IT Solubility (mg/ml) 0.01
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) -3.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.911
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.692
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