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Succinonitrile

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Succinonitrile
IUPAC Name: butanedinitrile
Molecular Formula: C4H4N2
SMILES: C(CC#N)C#N
Inchi: 1S/C4H4N2/c5-3-1-2-4-6/h1-2H2
Inchi Key: IAHFWCOBPZCAEA-UHFFFAOYSA-N
Cas No: 110-61-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 8062
Zinc: ZINC1680419
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 80.09
Mass (g/mol) 80.037
Molar Refractivity 20.84
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 47.58
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 54.5
Boiling Point (°C@760.00mm Hg) 266
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.814
iLOGP 0.70
XLOGP3 -0.99
WLOGP 0.81
MLOGP -0.43
ESOL Log S 0.35
ESOL Solubility (mg/ml) 181
ESOL Solubility (mol/l) 2.26
ESOL Class: esol_class Highly soluble
Ali Log S 0.48
Ali Solubility (mg/ml) 240
Ali Solubility (mol/l) 3
Ali Class Highly soluble
Silicos-IT LogSw -0.74
Silicos-IT Solubility (mg/ml) 14.5
Silicos-IT Solubility (mol/l) 0.18
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.109
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