| PUBCHEM ID |
72941790
|
| UNII |
90K5YL5KPV
|
| Preferred Term |
A-77951
|
| CAS |
271788-03-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H](C)O[C@H](CC1)O[C@@H](C)[C@@H]1O[C@H](CC1)O[C@@H](C)[C@@H]1OC([C@@H](C)[C@@H](/C(/C)=C/c(cc1)cc(C(C=C2SC)=O)c1C2=O)O)=O)[C@@H]([C@@H](C)[C@H]([C@H](C)[C@H]([C@H](C)[C@H]1O[C@@H]1[C@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@@H]([C@H]1O)O)O[C@]1(C[C@
|
| Total Surface Area |
1087,4
|
| Relative PSA |
0,3104
|
| TPSA |
439,78
|
| cLogS |
-11,552
|
| MW |
1463,77
|
| cLogP |
6,1493
|
| H-Acceptors |
26
|
| H-Donors |
12
|
| Ro5 violations |
4
|
| Druglikeness |
-1,0522
|
| DrugScore |
5,86474791720955E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2802
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8387
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1261
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7251
|
| Carcinogenicity (Three-class) |
Non-required
|
