| BindingDB Link |
50450311
|
| SMILES |
CN(C(CCCNC1)C1NC(c(cc1)ccc1O)=O)C(c1cc(O)c(C(c(c(O)ccc2)c2C(O)=O)=O)c(O)c1)=O
|
| Download |
50450311.mol2, BDB-kin50450311.pdbqt
|
| Total Surface Area |
407,55
|
| TPSA |
196,73
|
| cLogS |
-4,052
|
| MW |
563,561
|
| cLogP |
-0,2739
|
| H-Acceptors |
12
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
4,059
|
| DrugScore |
0,560753114351417
|
| 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 |
0,4499
|
| 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 |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,5236
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,3261
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,5825
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
