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Chloridazon

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chloridazon
IUPAC Name: 5-amino-4-chloro-2-phenylpyridazin-3-one
Molecular Formula: C10H8ClN3O
SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl
Inchi: 1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
Inchi Key: WYKYKTKDBLFHCY-UHFFFAOYSA-N
Cas No: 1698-60-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 15546
Zinc: ZINC35807
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 221.64
Mass (g/mol) 221.036
Molar Refractivity 59.25
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 2
TPSA 60.91
Hetero Atoms 5
Heavy Atoms 15
Aromatic Heavy Atoms 12
Melting Point (°C) 205
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.468
iLOGP 1.65
XLOGP3 1.14
WLOGP 1.48
MLOGP 1.82
ESOL Log S -2.46
ESOL Solubility (mg/ml) 0.771
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 2.15
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.52
Silicos-IT Solubility (mg/ml) 0.07
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.665
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.642
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0