| PUBCHEM ID |
71587626
|
| UNII |
P1WK0EP5ZD
|
| Preferred Term |
1-((((1R)-1-(3-((1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL)PHENYL)-3-(4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)PHENYL)PROPYL)THIO)METHYL)CYCLOPROPANEACETIC ACID
|
| CAS |
200804-28-0
|
| INCHIKEY |
OUCJSWWLSUSPOP-OZBDQGCQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(c1c(CC[C@@H](c2cccc(/C=C/c3ccc(ccc(Cl)c4)c4n3)c2)SCC2(CC(O)=O)CC2)ccc(O)c1)O
|
| Total Surface Area |
449,25
|
| Relative PSA |
0,17986
|
| TPSA |
115,95
|
| cLogS |
-8,235
|
| MW |
602,193
|
| cLogP |
8,3195
|
| H-Acceptors |
5
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
0,16903
|
| DrugScore |
0,127009616068491
|
| 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 |
0,9655
|
| 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 |
0,6434
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0319
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,677
|
| Carcinogenicity (Three-class) |
Non-required
|
