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Adiponitrile

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Adiponitrile
IUPAC Name: hexanedinitrile
Molecular Formula: C6H8N2
SMILES: C(CCC#N)CC#N
Inchi: 1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2
Inchi Key: BTGRAWJCKBQKAO-UHFFFAOYSA-N
Cas No: 111-69-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8128
Zinc: ZINC1683668
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 108.069
Molar Refractivity 30.45
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 47.58
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 43891
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.594
iLOGP 1.19
XLOGP3 -0.32
WLOGP 1.59
MLOGP 0.35
ESOL Log S -0.11
ESOL Solubility (mg/ml) 83.8
ESOL Solubility (mol/l) 0.775
ESOL Class: esol_class Very soluble
Ali Log S -0.22
Ali Solubility (mg/ml) 65.4
Ali Solubility (mol/l) 0.61
Ali Class Very soluble
Silicos-IT LogSw -1.60
Silicos-IT Solubility (mg/ml) 2.69
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.833
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.654
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