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4-Methyl-1-hexanol

Odors

Receptor Interaction

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

General Information

Common Name: 4-Methyl-1-hexanol
IUPAC Name: 4-methylhexan-1-ol
Molecular Formula: C7H16O
SMILES: CCC(C)CCCO
Inchi: 1S/C7H16O/c1-3-7(2)5-4-6-8/h7-8H,3-6H2,1-2H3
Inchi Key: YNPVNLWKVZZBTM-UHFFFAOYSA-N
Cas No: 818-49-5

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 98346
Zinc: ZINC1701252
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.20
Mass (g/mol) 116.12
Molar Refractivity 36.92
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 172.00 to 174.00
Vapor Pressure (mmHg@25.00 °C) 0.407
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.805
iLOGP 2.20
XLOGP3 2.13
WLOGP 1.81
MLOGP 1.89
ESOL Log S -1.64
ESOL Solubility (mg/ml) 2.67
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -2.19
Ali Solubility (mg/ml) 0.76
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 2.36
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) -5.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.03
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.054
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