| PUBCHEM ID |
91826982
|
| UNII |
51B0M1YYPP
|
| Preferred Term |
3-(CARBOXYMETHYLENE)-.ALPHA.-(2-CHLOROPHENYL)-4-MERCAPTO-1-PIPERIDINEACETIC ACID 1-METHYL ESTER, (.ALPHA.S,3Z,4S)-
|
| CAS |
1352123-33-1
|
| INCHIKEY |
CWUDNVCEAAXNQA-MXOYHRSNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COC([C@H](c(cccc1)c1Cl)N(CC/[C@@H]1S)C/C1=C/C(O)=O)=O
|
| Total Surface Area |
256,44
|
| Relative PSA |
0,29379
|
| TPSA |
105,64
|
| cLogS |
-2,72
|
| MW |
355,841
|
| cLogP |
0,8763
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-0,93367
|
| DrugScore |
0,560810088123649
|
| 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 |
0,4667
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,3753
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7664
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5566
|
| Carcinogenicity (Three-class) |
Non-required
|
