| BindingDB Link |
281
|
| SMILES |
OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1Oc(cccc1[C@@H]([C@@H](c2c3c(O[C@H]([C@H]([C@@H]4O)O)O[C@@H](CO)[C@@H]4O)ccc2)c(cc(cc2O)C(O)=O)c2C3=O)c2cc(C(O)=O)cc(O)c22)c1C2=O
|
| Download |
281.mol2, BDB-kin281.pdbqt
|
| Total Surface Area |
563,26
|
| TPSA |
347,96
|
| cLogS |
-6,194
|
| MW |
862,744
|
| cLogP |
-0,9974
|
| H-Acceptors |
20
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-4,2468
|
| DrugScore |
0,158030658114903
|
| 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 |
-1,1017
|
| 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 |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,1271
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,323
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,0753
|
| Acute Oral Toxicity |
IV
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
