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Ammonium sulfocarbamate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ammonium sulfocarbamate
IUPAC Name: azane;carbamodithioic acid
Molecular Formula: CH6N2S2
SMILES: C(=S)(N)S.N
Inchi: 1S/CH3NS2.H3N/c2-1(3)4;/h(H3,2,3,4);1H3
Inchi Key: DCYNAHFAQKMWDW-UHFFFAOYSA-N
Cas No: 208-166-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 3032322
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 237.15
Mass (g/mol) 109.997
Molar Refractivity 27.02
Net Charge
HBD 1
HBA 5
Rt Bonds 0
Rings
TPSA 177.28
Hetero Atoms
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP
iLOGP 0.48
XLOGP3 2.86
WLOGP 1.52
MLOGP -0.36
ESOL Log S -3.06
ESOL Solubility (mg/ml) 0.174
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.87
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.98
Silicos-IT Solubility (mg/ml) 20.9
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.275
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.557
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