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Sulfolane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sulfolane
IUPAC Name: thiolane 1,1-dioxide
Molecular Formula: C4H8O2S
SMILES: C1CCS(=O)(=O)C1
Inchi: 1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
Inchi Key: HXJUTPCZVOIRIF-UHFFFAOYSA-N
Cas No: 126-33-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 31347
Zinc: ZINC3860777
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.17
Mass (g/mol) 120.025
Molar Refractivity 28.19
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 42.52
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 27.4-27.8
Boiling Point (°C@760.00mm Hg) 285
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.195
iLOGP 0.88
XLOGP3 -0.77
WLOGP 1.28
MLOGP -0.01
ESOL Log S -0.10
ESOL Solubility (mg/ml) 95.5
ESOL Solubility (mol/l) 0.794
ESOL Class: esol_class Very soluble
Ali Log S 0.35
Ali Solubility (mg/ml) 272
Ali Solubility (mol/l) 2.26
Ali Class Highly soluble
Silicos-IT LogSw -0.86
Silicos-IT Solubility (mg/ml) 16.4
Silicos-IT Solubility (mol/l) 0.14
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.532
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.815
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