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Disulfiram

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Disulfiram
IUPAC Name: diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
Molecular Formula: C10H20N2S4
SMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC
Inchi: 1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
Inchi Key: AUZONCFQVSMFAP-UHFFFAOYSA-N
Cas No: 97-77-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 3117
Zinc: ZINC1529266
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 296.54
Mass (g/mol) 296.051
Molar Refractivity 86.74
Net Charge
HBD
HBA 0
Rt Bonds 9
Rings
TPSA 121.26
Hetero Atoms 6
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 71.5
Boiling Point (°C@760.00mm Hg) 117
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 3.621
iLOGP 3.38
XLOGP3 3.88
WLOGP 3.62
MLOGP 1.66
ESOL Log S -3.53
ESOL Solubility (mg/ml) 0.088
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -6.12
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -2.24
Silicos-IT Solubility (mg/ml) 1.71
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.698
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.317
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0