| PUBCHEM ID |
91810684
|
| UNII |
2R4D1XUZ78
|
| Preferred Term |
4-((1S)-1-((3-(ACETYLAMINO)-2-CARBOXYBENZOYL)AMINO)-2-(METHYLSULFONYL)ETHYL)-2-ETHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID
|
| CAS |
1384814-92-9
|
| INCHIKEY |
BEMHBAMCTAUZIO-RWIDXYMRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOc(cc([C@H](CS(C)(=O)=O)NC(c1c(C(O)=O)c(NC(C)=O)ccc1)=O)cc1)c1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1C(O)=O
|
| Total Surface Area |
443,07
|
| Relative PSA |
0,4495
|
| TPSA |
263,7
|
| cLogS |
-3,078
|
| MW |
640,617
|
| cLogP |
-1,6798
|
| H-Acceptors |
16
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-2,5235
|
| DrugScore |
0,290486038454138
|
| 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 |
0,3225
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3498
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3887
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5204
|
| Carcinogenicity (Three-class) |
Non-required
|
