| BindingDB Link |
4005
|
| SMILES |
OC(c(ccc(CNC(CCc(c(cccc1)c1[nH]1)c1SSc1c(CCC(NCc(cc2)cc(O)c2C(O)=O)=O)c(cccc2)c2[nH]1)=O)c1)c1O)=O
|
| Download |
4005.mol2, BDB-kin4005.pdbqt
|
| Total Surface Area |
537,74
|
| TPSA |
255,44
|
| cLogS |
-6,7
|
| MW |
738,84
|
| cLogP |
4,9536
|
| H-Acceptors |
12
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
1,2821
|
| DrugScore |
0,204919274795357
|
| 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 |
0,2187
|
| 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 |
High CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,3907
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4426
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,4278
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
