| BindingDB Link |
50444524
|
| SMILES |
N[C@H](CC1)CC[C@@H]1NC(c(ccc(Oc(cc1)ccc1C(N)=N)n1)c1Oc(cc1)ccc1C(N)=N)=O
|
| Download |
50444524.mol2, BDB-kin50444524.pdbqt
|
| Total Surface Area |
373,47
|
| TPSA |
186,21
|
| cLogS |
-6,259
|
| MW |
487,562
|
| cLogP |
1,2739
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
-0,49263
|
| DrugScore |
0,3198406922085
|
| 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 |
0,4908
|
| 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 |
2,3775
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4017
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,5853
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
