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Ammonium thiocyanate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ammonium thiocyanate
IUPAC Name: azanium;thiocyanate
Molecular Formula: NH4SCN
SMILES: C(#N)[S-].[NH4+]
Inchi: 1S/CHNS.H3N/c2-1-3;/h3H;1H3
Inchi Key: SOIFLUNRINLCBN-UHFFFAOYSA-N
Cas No: 1762-95-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 15666
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.12
Mass (g/mol) 76.01
Molar Refractivity 18.96
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 23.79
Hetero Atoms
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 149.60 
Boiling Point (°C@760.00mm Hg) 146.00 
Vapor Pressure (mmHg@25.00 °C) 4.73
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP 0.00
XLOGP3 -0.16
WLOGP 0.39
MLOGP -5.62
ESOL Log S -0.21
ESOL Solubility (mg/ml) 46.8
ESOL Solubility (mol/l) 0.615
ESOL Class: esol_class Very soluble
Ali Log S 0.12
Ali Solubility (mg/ml) 99.3
Ali Solubility (mol/l) 1.3
Ali Class Highly soluble
Silicos-IT LogSw 0.10
Silicos-IT Solubility (mg/ml) 96.1
Silicos-IT Solubility (mol/l) 1.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.403
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.338
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