| PUBCHEM ID |
72941728
|
| UNII |
LJ2E9D701E
|
| Preferred Term |
BMS-184000
|
| CAS |
172146-75-7
|
| INCHIKEY |
UYRPEXVZURYOKO-CPHXCEEWSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCC(N[C@@H](CO[C@H]([C@@H]([C@H]1OC(c2ccccc2)=O)OC(c2ccccc2)=O)O[C@H](COS(O)(=O)=O)[C@@H]1OS(O)(=O)=O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(c1ccccc1)=O)=O
|
| Total Surface Area |
925,4
|
| Relative PSA |
0,23447
|
| TPSA |
270,42
|
| cLogS |
-9,973
|
| MW |
1172,5
|
| cLogP |
12,116
|
| H-Acceptors |
18
|
| H-Donors |
3
|
| Ro5 violations |
3
|
| Druglikeness |
-21,872
|
| DrugScore |
6,30004238293356E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2073
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| 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
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3629
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5538
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5047
|
| Carcinogenicity (Three-class) |
Non-required
|
