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3-Mercapto-2-butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercapto-2-butanol
IUPAC Name: 3-sulfanylbutan-2-ol
Molecular Formula: C4H10OS
SMILES: CC(C(C)S)O
Inchi: 1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
Inchi Key: MJQWABQELVFQJL-UHFFFAOYSA-N
Cas No: 37887-04-0

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 62087
Zinc: ZINC4501354
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.19
Mass (g/mol) 106.045
Molar Refractivity 30.43
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 59.03
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 53.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.75
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.685
iLOGP 1.53
XLOGP3 0.70
WLOGP 0.69
MLOGP 0.75
ESOL Log S -0.87
ESOL Solubility (mg/ml) 14.2
ESOL Solubility (mol/l) 0.134
ESOL Class: esol_class Very soluble
Ali Log S -1.52
Ali Solubility (mg/ml) 3.23
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.22
Silicos-IT Solubility (mg/ml) 64.3
Silicos-IT Solubility (mol/l) 0.61
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.45
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.768
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.357
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