| PUBCHEM ID |
86287614
|
| UNII |
ZP3QP1H44W
|
| Preferred Term |
REDAPORFIN
|
| CAS |
1224104-08-8
|
| INCHIKEY |
CKRVBMUJCFKRND-ZXWMLXKTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CNS(c(c(F)c1/C(/C(C/C2)=N/C2=C(\c2ccc(/C(/c(c(F)c(cc3)S(NC)(=O)=O)c3F)=C3\N=C4CC3)[nH]2)/c(c(F)ccc2S(NC)(=O)=O)c2F)=C(\C/C2)/N/C2=C4/c(c(F)ccc2S(NC)(=O)=O)c2F)ccc1F)(=O)=O
|
| Total Surface Area |
738,49
|
| Relative PSA |
0,28251
|
| TPSA |
270,74
|
| cLogS |
-9,845
|
| MW |
1135,13
|
| cLogP |
3,6804
|
| H-Acceptors |
16
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
0,044493
|
| DrugScore |
0,17037554259595
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2532
|
| P-glycoprotein Substrate |
Non-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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,3453
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6799
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6152
|
| Carcinogenicity (Three-class) |
Non-required
|
