| BindingDB Link |
50447835
|
| SMILES |
Cc(cc(c(C1(C[C@H](C2)C3)C[C@H]3C[C@H]2C1)c1)OCOCCOC)c1-c1ncc(-c(cc2)ccc2C(O)=O)s1
|
| Download |
50447835.mol2, BDB-kin50447835.pdbqt
|
| Total Surface Area |
397,35
|
| TPSA |
106,12
|
| cLogS |
-7,504
|
| MW |
533,687
|
| cLogP |
5,9367
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-3,5193
|
| DrugScore |
0,124108032146684
|
| 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 |
1,2373
|
| 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 |
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 |
2,6306
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
1,0616
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
0,7564
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
