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(S)-(+)-2-Hexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (S)-(+)-2-Hexanol
IUPAC Name: (2S)-hexan-2-ol
Molecular Formula: C5H8O2
SMILES: CCCCC(C)O
Inchi: 1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1
Inchi Key: QNVRIHYSUZMSGM-LURJTMIESA-N
Cas No: 52019-78-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 638097
Zinc: ZINC1850485 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 102.104
Molar Refractivity 27.45
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 37.30
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 139.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 2.634
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.557
iLOGP 1.31
XLOGP3 1.04
WLOGP 1.04
MLOGP 0.79
ESOL Log S -0.98
ESOL Solubility (mg/ml) 10.4
ESOL Solubility (mol/l) 0.104
ESOL Class: esol_class Very soluble
Ali Log S -1.41
Ali Solubility (mg/ml) 3.86
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -0.06
Silicos-IT Solubility (mg/ml) 87.8
Silicos-IT Solubility (mol/l) 0.88
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.816
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.961
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