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Nonadecane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nonadecane
IUPAC Name: nonadecane
Molecular Formula: C19H40
SMILES: CCCCCCCCCCCCCCCCCCC
Inchi: 1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
Inchi Key: LQERIDTXQFOHKA-UHFFFAOYSA-N
Cas No: 629-92-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 12401
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 268.52
Mass (g/mol) 268.313
Molar Refractivity 93.45
Net Charge
HBD
HBA 0
Rt Bonds 16
Rings
TPSA 0.00
Hetero Atoms
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) 32.00 to 34.00
Boiling Point (°C@760.00mm Hg) 329.00 to 331.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 9.27
Fraction Csp3 1.00
LogP
iLOGP 5.46
XLOGP3 9.91
WLOGP 7.66
MLOGP 7.15
ESOL Log S -6.69
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -9.83
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -7.54
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -0.90
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.919
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.952
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