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Ammonium sulphite

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 sulphite
IUPAC Name: diazanium;sulfite
Molecular Formula: H8N2O3S
SMILES: [NH4+].[NH4+].[O-]S(=O)[O-]
Inchi: 1S/2H3N.H2O3S/c;;1-4(2)3/h2*1H3;(H2,1,2,3)
Inchi Key: PQUCIEFHOVEZAU-UHFFFAOYSA-N
Cas No: 10196-04-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 25041
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.14
Mass (g/mol) 116.026
Molar Refractivity 21.80
Net Charge
HBD 5
HBA 6
Rt Bonds 0
Rings
TPSA 82.40
Hetero Atoms
Heavy Atoms 6
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 0.83
LogP
iLOGP -0.18
XLOGP3 -2.94
WLOGP -3.38
MLOGP -2.91
ESOL Log S 1.23
ESOL Solubility (mg/ml) 3030
ESOL Solubility (mol/l) 16.8
ESOL Class: esol_class Highly soluble
Ali Log S 1.02
Ali Solubility (mg/ml) 1870
Ali Solubility (mol/l) 10.4
Ali Class Highly soluble
Silicos-IT LogSw 2.45
Silicos-IT Solubility (mg/ml) 50500
Silicos-IT Solubility (mol/l) 281
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.619
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.508
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