| BindingDB Link |
50445473
|
| SMILES |
Cc(c(O)c1O)c([C@@H](O[C@H]2C3=O)Oc4c2c(C=O)c(C)c(O)c4O)c3c1O
|
| Download |
50445473.mol2, BDB-kin50445473.pdbqt
|
| Total Surface Area |
244,58
|
| TPSA |
153,75
|
| cLogS |
-2,836
|
| MW |
374,3
|
| cLogP |
1,2371
|
| H-Acceptors |
9
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-1,7183
|
| DrugScore |
0,392990872484809
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0606
|
| 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 |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,4079
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5849
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
0,7915
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
