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Sodium cyanide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sodium cyanide
IUPAC Name: sodium;cyanide
Molecular Formula: NaCN
SMILES: [C-]#N.[Na+]
Inchi: 1S/CN.Na/c1-2;/q-1;+1
Inchi Key: MNWBNISUBARLIT-UHFFFAOYSA-N
Cas No: 143-33-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 8929
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 49.01
Mass (g/mol) 48.993
Molar Refractivity 4.97
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 23.79
Hetero Atoms
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) 563
Boiling Point (°C@760.00mm Hg) 1496
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP 0.00
XLOGP3 0.07
WLOGP 0.10
MLOGP -1.01
ESOL Log S -0.19
ESOL Solubility (mg/ml) 31.8
ESOL Solubility (mol/l) 0.649
ESOL Class: esol_class Very soluble
Ali Log S -0.12
Ali Solubility (mg/ml) 36.9
Ali Solubility (mol/l) 0.75
Ali Class Very soluble
Silicos-IT LogSw 0.36
Silicos-IT Solubility (mg/ml) 112
Silicos-IT Solubility (mol/l) 2.29
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.032
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.563
Carcinogenicity (Binary) 1
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