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Maleic hydrazide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Maleic hydrazide
IUPAC Name: 1,2-dihydropyridazine-3,6-dione
Molecular Formula: C4H8N4O2
SMILES: C1=CC(=O)NNC1=O
Inchi: 1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
Inchi Key: BGRDGMRNKXEXQD-UHFFFAOYSA-N
Cas No: 123-33-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 21954
Zinc: ZINC100018279
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.09
Mass (g/mol) 112.027
Molar Refractivity 27.68
Net Charge
HBD 2
HBA 2
Rt Bonds 0
Rings
TPSA 65.72
Hetero Atoms 6
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 298-300
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -2.478
iLOGP 0.36
XLOGP3 -0.84
WLOGP -0.94
MLOGP -0.39
ESOL Log S -0.56
ESOL Solubility (mg/ml) 30.8
ESOL Solubility (mol/l) 0.275
ESOL Class: esol_class Very soluble
Ali Log S -0.06
Ali Solubility (mg/ml) 97.7
Ali Solubility (mol/l) 0.87
Ali Class Very soluble
Silicos-IT LogSw -1.41
Silicos-IT Solubility (mg/ml) 4.39
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.58
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.356
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.367
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