| PUBCHEM ID |
76962649
|
| UNII |
036B9W83KK
|
| Preferred Term |
FLUCLOROLONE
|
| CAS |
3693-38-7
|
| INCHIKEY |
VTWKPILBIUBMDS-OTJLYDAYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](C[C@@H]1Cl)([C@@H](C[C@H]2O)[C@H](C[C@@H](C([C@]3(C)C=C4)=CC4=O)F)[C@@]13Cl)[C@]2(C(CO)=O)O
|
| Total Surface Area |
286,15
|
| Relative PSA |
0,22848
|
| TPSA |
94,83
|
| cLogS |
-3,817
|
| MW |
447,329
|
| cLogP |
1,8489
|
| H-Acceptors |
5
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
3,6282
|
| DrugScore |
0,288910593013616
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,4768
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7821
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8844
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4183
|
| Carcinogenicity (Three-class) |
Non-required
|
