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4-Methyl-5-nonanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Methyl-5-nonanol
IUPAC Name: 4-methylnonan-5-ol
Molecular Formula: C10H14O2S
SMILES: CCCCC(C(C)CCC)O
Inchi: 1S/C10H22O/c1-4-6-8-10(11)9(3)7-5-2/h9-11H,4-8H2,1-3H3
Inchi Key: MBZNNOPVFZCHID-UHFFFAOYSA-N
Cas No: 154170-44-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 3025865
Zinc: ZINC2508096
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.28
Mass (g/mol) 158.167
Molar Refractivity 55.50
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 55.51
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 206.00 to 207.00
Vapor Pressure (mmHg@25.00 °C) 0.056
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.974
iLOGP 1.89
XLOGP3 1.56
WLOGP 2.73
MLOGP 1.13
ESOL Log S -2.01
ESOL Solubility (mg/ml) 1.95
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.34
Ali Solubility (mg/ml) 0.92
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.1
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.114
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.988
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