| PUBCHEM ID |
91800159
|
| UNII |
9H18VZL99W
|
| Preferred Term |
RPR-111026
|
| CAS |
157183-03-4
|
| INCHIKEY |
MZGHWPNTSVYFCV-HHQOYREHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H](N1[C@@H]([C@@H](C(O[C@H](C2)C(C)=C([C@@H](C([C@@](C)([C@@H](C[C@@H]3OC4)O)[C@@H]([C@H]5OC(c6ccccc6)=O)[C@]34OC(C)=O)=O)O)C(C)(C)[C@@]25O)=O)O)c2ccccc2)O)OC1=O
|
| Total Surface Area |
560,89
|
| Relative PSA |
0,3285
|
| TPSA |
235,89
|
| cLogS |
-5,109
|
| MW |
821,87
|
| cLogP |
1,7241
|
| H-Acceptors |
16
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-11,379
|
| DrugScore |
0,18446846568377
|
| 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 |
0,673
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6558
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6243
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6497
|
| Carcinogenicity (Three-class) |
Danger
|
