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Fluthiacet-methyl

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Fluthiacet-methyl
IUPAC Name: methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
Molecular Formula: C15H15ClFN3O3S2
SMILES: COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl
Inchi: 1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3
Inchi Key: ZCNQYNHDVRPZIH-UHFFFAOYSA-N
Cas No: 117337-19-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 93542
Zinc: ZINC13831530
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 403.88
Mass (g/mol) 403.023
Molar Refractivity 95.85
Net Charge
HBD
HBA 5
Rt Bonds 5
Rings 3
TPSA 119.13
Hetero Atoms 10
Heavy Atoms 25
Aromatic Heavy Atoms 11
Melting Point (°C) 104.6
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.795
iLOGP 3.24
XLOGP3 3.77
WLOGP 3.22
MLOGP 3.40
ESOL Log S -4.71
ESOL Solubility (mg/ml) 0.008
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.97
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.26
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.09
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.143
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.786
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