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Azodicarbonamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Azodicarbonamide
IUPAC Name: (E)-carbamoyliminourea
Molecular Formula: C2H4N4O2
SMILES: C(=O)(N)/N=N/C(=O)N
Inchi: 1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
Inchi Key: XOZUGNYVDXMRKW-AATRIKPKSA-N
Cas No: 123-77-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 5462814
Zinc: ZINC12404985 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 885.43
Mass (g/mol) 116.033
Molar Refractivity 278.55
Net Charge
HBD
HBA 6
Rt Bonds 53
Rings
TPSA 78.90
Hetero Atoms 6
Heavy Atoms 63
Aromatic Heavy Atoms 0
Melting Point (°C) 212
Boiling Point (°C@760.00mm Hg) 284.78
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.84
LogP -0.404
iLOGP 11.82
XLOGP3 22.39
WLOGP 18.10
MLOGP 9.49
ESOL Log S -15.94
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -24.44
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -17.50
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 4.20
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.035
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.125
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