| BindingDB Link |
19
|
| SMILES |
NC[C@@H]([C@H]([C@@H]([C@H]1N)O)O)O[C@@H]1O[C@H]([C@@H](CO)O[C@H]1O[C@H]([C@H]([C@@H](C[C@@H]2N)N)O)[C@@H]2O[C@H]([C@@H]([C@H]2O)N)O[C@H](CN)[C@H]2O)[C@H]1O
|
| Download |
19.mol2, BDB-kin19.pdbqt
|
| Total Surface Area |
407,61
|
| TPSA |
353,11
|
| cLogS |
0,16
|
| MW |
614,647
|
| cLogP |
-9,5965
|
| H-Acceptors |
19
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
2,6059
|
| DrugScore |
0,578531905495461
|
| 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 |
-0,4162
|
| P-glycoprotein Substrate |
Non-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 |
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 |
1,485
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
Low TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
-0,0594
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,9649
|
| Acute Oral Toxicity |
IV
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Lysosome
|
