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3-Methylbutane-1-thiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Methylbutane-1-thiol
IUPAC Name: 3-methylbutane-1-thiol
Molecular Formula: C5H12S
SMILES: CC(C)CCS
Inchi: 1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Inchi Key: GIJGXNFNUUFEGH-UHFFFAOYSA-N
Cas No: 541-31-1

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 10925
Zinc: ZINC3860936
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 104.21
Mass (g/mol) 104.066
Molar Refractivity 34.08
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 119.00 to 120.00
Vapor Pressure (mmHg@25.00 °C) 23.2
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.962
iLOGP 2.04
XLOGP3 2.20
WLOGP 1.96
MLOGP 2.23
ESOL Log S -1.74
ESOL Solubility (mg/ml) 1.9
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 2.93
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.779
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.109
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