| BindingDB Link |
50448785
|
| SMILES |
C[C@@H](c(cc(cc1)F)c1-n1nccn1)Oc1cc(-c2c(C)nc([C@](C)(CO)O)s2)cnc1N
|
| Download |
50448785.mol2, BDB-kin50448785.pdbqt
|
| Total Surface Area |
343,74
|
| TPSA |
160,44
|
| cLogS |
-4,04
|
| MW |
470,528
|
| cLogP |
1,7808
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
0,4101
|
| DrugScore |
0,536948291154743
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6291
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,513
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,6946
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,268
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
