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1,2,4-Trithiolane

Odors

Receptor Interaction

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

General Information

Common Name: 1,2,4-Trithiolane
IUPAC Name: 1,2,4-trithiolane
Molecular Formula: C2H4S3
SMILES: C1SCSS1
Inchi: 1S/C2H4S3/c1-3-2-5-4-1/h1-2H2
Inchi Key: QHGFEUAAQKJXDI-UHFFFAOYSA-N
Cas No: 289-16-7

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 9258
Zinc: ZINC3876022
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.25
Mass (g/mol) 123.948
Molar Refractivity 32.39
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 104
Boiling Point (°C@760.00mm Hg) 224.00 to 226.00
Vapor Pressure (mmHg@25.00 °C) 0.114
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.03
iLOGP 1.58
XLOGP3 1.53
WLOGP 2.03
MLOGP 0.45
ESOL Log S -1.57
ESOL Solubility (mg/ml) 3.31
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -2.73
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 23.7
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.235
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.754
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