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Undecane

Odors

Receptor Interaction

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

General Information

Common Name: Undecane
IUPAC Name: undecane
Molecular Formula: C11H24
SMILES: CCCCCCCCCCC
Inchi: 1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
Inchi Key: RSJKGSCJYJTIGS-UHFFFAOYSA-N
Cas No: 1120-21-4

Functional Group

Alkanes

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 14257
Zinc: ZINC1693211
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.31
Mass (g/mol) 156.188
Molar Refractivity 54.99
Net Charge
HBD
HBA 0
Rt Bonds 8
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -26
Boiling Point (°C@760.00mm Hg) 195.00 to 198.00
Vapor Pressure (mmHg@25.00 °C) 0.564
Vapor Density (Air =1) 5.4
Fraction Csp3 1.00
LogP 4.537
iLOGP 3.59
XLOGP3 5.56
WLOGP 4.54
MLOGP 5.11
ESOL Log S -3.78
ESOL Solubility (mg/ml) 0.026
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.32
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.28
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.938
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.132
Carcinogenicity (Binary) 1
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