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1,4-Butanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,4-Butanedithiol
IUPAC Name: butane-1,4-dithiol
Molecular Formula: C4H10S2
SMILES: C(CCS)CS
Inchi: 1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
Inchi Key: SMTOKHQOVJRXLK-UHFFFAOYSA-N
Cas No: 1191-08-8

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: 79148
Zinc: ZINC3860245
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.25
Mass (g/mol) 122.022
Molar Refractivity 37.20
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 77.60
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -53.9
Boiling Point (°C@760.00mm Hg) 195.50 
Vapor Pressure (mmHg@25.00 °C) 0.563
Vapor Density (Air =1) 4.2
Fraction Csp3 1.00
LogP 1.626
iLOGP 1.78
XLOGP3 1.52
WLOGP 1.63
MLOGP 1.82
ESOL Log S -1.36
ESOL Solubility (mg/ml) 5.37
ESOL Solubility (mol/l) 0.044
ESOL Class: esol_class Very soluble
Ali Log S -2.76
Ali Solubility (mg/ml) 0.21
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.67
Silicos-IT Solubility (mg/ml) 2.59
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.006
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.326
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