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Nonane

Odors

Receptor Interaction

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

Odor Profile

Threshold: 6.50X10+2 ppm

General Information

Common Name: Nonane
IUPAC Name: nonane
Molecular Formula: C9H20
SMILES: CCCCCCCCC
Inchi: 1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
Inchi Key: BKIMMITUMNQMOS-UHFFFAOYSA-N
Cas No: 111-84-2

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: 8141
Zinc: ZINC1698517
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.26
Mass (g/mol) 128.157
Molar Refractivity 45.38
Net Charge
HBD
HBA 0
Rt Bonds 6
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -53
Boiling Point (°C@760.00mm Hg) 149.00 to 152.00
Vapor Pressure (mmHg@25.00 °C) 4.633
Vapor Density (Air =1) 4.41
Fraction Csp3 1.00
LogP 3.757
iLOGP 3.06
XLOGP3 5.65
WLOGP 3.76
MLOGP 4.52
ESOL Log S -3.80
ESOL Solubility (mg/ml) 0.02
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.41
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.45
Silicos-IT Solubility (mg/ml) 0.05
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.937
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.248
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