| PUBCHEM ID |
76967637
|
| UNII |
3ZL34OH94C
|
| Preferred Term |
1-((((R)-1-(3-((S)-1-(((1-(CARBOXYMETHYL)CYCLOPROPYL)METHYL)THIO)-2-(7-CHLOROQUINOLIN-2-YL)ETHYL)PHENYL)-3-(2-(2-HYDROXYPROPAN-2-YL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANECARBOXYLIC ACID
|
| CAS |
|
| INCHIKEY |
AKJXJILNGDPWRI-GPOMZPHUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(c1c(CC[C@H](c2cccc([C@H](Cc3ccc(ccc(Cl)c4)c4n3)SCC3(CC(O)=O)CC3)c2)SCC2(CC2)C(O)=O)cccc1)O
|
| Total Surface Area |
522,44
|
| Relative PSA |
0,2131
|
| TPSA |
158,32
|
| cLogS |
-8,799
|
| MW |
718,376
|
| cLogP |
9,0961
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-0,74083
|
| DrugScore |
9,16944498303017E-02
|
| 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 |
0,6959
|
| 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 |
1,0602
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8283
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6044
|
| Carcinogenicity (Three-class) |
Non-required
|
