| PUBCHEM ID |
57831782
|
| UNII |
NM4ME645TL
|
| Preferred Term |
(3R,5R)-7-(((3R,5R)-7-(2-(4-FLUOROPHENYL)-5-(1-METHYLETHYL)-3-PHENYL-4-(PHENYLCARBAMOYL)-1H-PYRROL-1-YL)-3,5-DIHYDROXYHEPTANOYL)AMINO)-3,5-DIHYDROXYHEPTANOIC ACID
|
| CAS |
887196-24-9
|
| INCHIKEY |
UNBQUGGVWQTSGG-XEXPGFJZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)c1c(C(Nc2ccccc2)=O)c(-c2ccccc2)c(-c(cc2)ccc2F)n1CC[C@@H](C[C@@H](CC(NCC[C@@H](C[C@@H](CC(O)=O)O)O)=O)O)O
|
| Total Surface Area |
553,11
|
| Relative PSA |
0,24301
|
| TPSA |
181,35
|
| cLogS |
-7,239
|
| MW |
717,832
|
| cLogP |
4,9338
|
| H-Acceptors |
11
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
4,7821
|
| DrugScore |
0,132650562440238
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5395
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
High 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 |
1,194
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5493
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5471
|
| Carcinogenicity (Three-class) |
Non-required
|
