OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Clofencet

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Clofencet
IUPAC Name: 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylic acid
Molecular Formula: C13H11ClN2O3
SMILES: CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)O
Inchi: 1S/C13H11ClN2O3/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H,18,19)
Inchi Key: PIZCXVUFSNPNON-UHFFFAOYSA-N
Cas No: 129025-54-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 123627
Zinc: ZINC3612897
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 278.69
Mass (g/mol) 278.046
Molar Refractivity 71.58
Net Charge -1
HBD 1
HBA 4
Rt Bonds 3
Rings 2
TPSA 72.19
Hetero Atoms 6
Heavy Atoms 19
Aromatic Heavy Atoms 12
Melting Point (°C) 269
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) <1.0X10-7
Vapor Density (Air =1)
Fraction Csp3 0.15
LogP 2.147
iLOGP 1.79
XLOGP3 -2.20
WLOGP 2.15
MLOGP 1.73
ESOL Log S -0.45
ESOL Solubility (mg/ml) 98.6
ESOL Solubility (mol/l) 0.354
ESOL Class: esol_class Very soluble
Ali Log S 1.22
Ali Solubility (mg/ml) 4580
Ali Solubility (mol/l) 16.4
Ali Class Highly soluble
Silicos-IT LogSw -4.03
Silicos-IT Solubility (mg/ml) 0.03
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) -9.56
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.831
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.853
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0