| BindingDB Link |
21053
|
| SMILES |
COC[C@H]1OC(=O)C(=CN(CCO)CCO)C2C(=O)C(=O)C3=C([C@@H](C[C@]4(C)[C@@H](O)CCC34)OC(C)=O)[C@@]12C
|
| Download |
BDB-kin111668.mol2, BDB-kin111668.pdbqt
|
| Total Surface Area |
379,92
|
| TPSA |
159,9
|
| cLogS |
-1,837
|
| MW |
535,588
|
| cLogP |
-0,8782
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
0,23014
|
| DrugScore |
0,153007027362597
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4801
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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) |
Danger
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
3,1188
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4725
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,2865
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
High HBT
|
| Subcellular localization |
Mitochondria
|
