| PUBCHEM ID |
91810683
|
| UNII |
39HD8U1X28
|
| Preferred Term |
2-(ACETYLAMINO)-6-((((1S)-1-(3-ETHOXY-4-HYDROXYPHENYL)-2-(METHYLSULFONYL)ETHYL)AMINO)CARBONYL)BENZOIC ACID
|
| CAS |
1384439-48-8
|
| INCHIKEY |
ZHUCOAKDLOTYGA-MRXNPFEDSA-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
|
| Total Surface Area |
337,27
|
| Relative PSA |
0,37602
|
| TPSA |
167,48
|
| cLogS |
-3,21
|
| MW |
464,494
|
| cLogP |
0,6591
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-3,4715
|
| DrugScore |
0,381289872600061
|
| 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 |
0,4775
|
| 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 |
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 |
1,3898
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3115
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5005
|
| Carcinogenicity (Three-class) |
Non-required
|
