OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

3-Mercapto-1-hexanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercapto-1-hexanol
IUPAC Name: 3-sulfanylhexan-1-ol
Molecular Formula: C10H16S
SMILES: CCCC(CCO)S
Inchi: 1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
Inchi Key: TYZFMFVWHZKYSE-UHFFFAOYSA-N
Cas No: 51755-83-0

Functional Group

Alcohols
Thiols

Drug Likeness

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

Cross References

PubChem: 521348
Zinc: ZINC4271680
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.30
Mass (g/mol) 134.077
Molar Refractivity 53.48
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 28.24
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 198.00 
Vapor Pressure (mmHg@25.00 °C) 0.039
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 1.467
iLOGP 3.01
XLOGP3 4.17
WLOGP 3.65
MLOGP 3.22
ESOL Log S -3.58
ESOL Solubility (mg/ml) 0.044
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.47
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.05
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.446
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.302
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