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1,2-Butanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,2-Butanedithiol
IUPAC Name: butane-1,2-dithiol
Molecular Formula: C4H10S2
SMILES: CCC(CS)S
Inchi: 1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
Inchi Key: LFTMJBWNOFFSRW-UHFFFAOYSA-N
Cas No: 16128-68-0

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: 61829
Zinc: ZINC5298876
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 2
Rings
TPSA 77.60
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 77.00 @ 28.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.467
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.625
iLOGP 1.85
XLOGP3 1.76
WLOGP 1.62
MLOGP 1.82
ESOL Log S -1.57
ESOL Solubility (mg/ml) 3.25
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -3.01
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.30
Silicos-IT Solubility (mg/ml) 6.13
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.364
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.933
Carcinogenicity (Binary) 1
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