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Lenthionine

Odors

Receptor Interaction

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

General Information

Common Name: Lenthionine
IUPAC Name: 1,2,3,5,6-pentathiepane
Molecular Formula: C2H4S5
SMILES: C1SSCSSS1
Inchi: 1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2
Inchi Key: DZKOKXZNCDGVRY-UHFFFAOYSA-N
Cas No: 292-46-6

Functional Group

Cyclic
S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 67521
Zinc: ZINC4097552
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 188.38
Mass (g/mol) 187.892
Molar Refractivity 47.57
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 126.50
Hetero Atoms 5
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 60.5
Boiling Point (°C@760.00mm Hg) 287.00 
Vapor Pressure (mmHg@25.00 °C) 0.000082
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.326
iLOGP 1.97
XLOGP3 2.00
WLOGP 3.33
MLOGP 0.45
ESOL Log S -2.27
ESOL Solubility (mg/ml) 1.02
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -4.28
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.99
Silicos-IT Solubility (mg/ml) 19.5
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.03
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.355
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.408
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