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Norflurazon

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Norflurazon
IUPAC Name: 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
Molecular Formula: C12H9ClF3N3O
SMILES: CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl
Inchi: 1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
Inchi Key: NVGOPFQZYCNLDU-UHFFFAOYSA-N
Cas No: 27314-13-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 33775
Zinc: ZINC271610 
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 303.67
Mass (g/mol) 303.039
Molar Refractivity 69.15
Net Charge
HBD 1
HBA 5
Rt Bonds 3
Rings 2
TPSA 46.92
Hetero Atoms 8
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C) 184
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 2.946
iLOGP 2.55
XLOGP3 2.30
WLOGP 3.91
MLOGP 3.04
ESOL Log S -3.42
ESOL Solubility (mg/ml) 0.116
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.92
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.18
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.155
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.935
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0