| PUBCHEM ID |
71587584
|
| UNII |
5U6BX3A1F6
|
| Preferred Term |
(2R)-2-((Z)-2-(2-AMINOTHIAZOL-4-YL)-2-(HYDROXYIMINO)ACETAMIDO)2-((2RS,5RS)-5-METHYL-7-OXO-2,4,5,7-TETRAHYDRO-1H-FURO(3,4-D)(1,3)THIAZIN-2-YL)ACETIC ACID
|
| CAS |
178422-42-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C1=C2N[C@H]([C@H](C(O)=O)NC(/C(/c3csc(N)n3)=N\O)=O)SC1)OC2=O
|
| Total Surface Area |
275,25
|
| Relative PSA |
0,63157
|
| TPSA |
229,77
|
| cLogS |
-2,905
|
| MW |
413,434
|
| cLogP |
-2,9537
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
0,67753
|
| DrugScore |
0,68318166633095
|
| 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 |
0,0555
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
1,3884
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4226
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4337
|
| Carcinogenicity (Three-class) |
Non-required
|
