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2,4-Dimethyl-4-nonanol

Odors

Receptor Interaction

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

General Information

Common Name: 2,4-Dimethyl-4-nonanol
IUPAC Name: 2,4-dimethylnonan-4-ol
Molecular Formula: C6H12O2S
SMILES: CCCCCC(C)(CC(C)C)O
Inchi: 1S/C11H24O/c1-5-6-7-8-11(4,12)9-10(2)3/h10,12H,5-9H2,1-4H3
Inchi Key: ZCYIZHWZWCLYQE-UHFFFAOYSA-N
Cas No: 74356-31-3

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 3018500
Zinc: ZINC2164098
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.22
Mass (g/mol) 172.183
Molar Refractivity 39.83
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 51.60
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 211.00 to 213.00
Vapor Pressure (mmHg@25.00 °C) 0.04
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 3.364
iLOGP 2.24
XLOGP3 1.69
WLOGP 1.65
MLOGP 1.27
ESOL Log S -1.49
ESOL Solubility (mg/ml) 4.76
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -2.39
Ali Solubility (mg/ml) 0.61
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.65
Silicos-IT Solubility (mg/ml) 3.33
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.18
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.976
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