| PUBCHEM ID |
90479102
|
| UNII |
58WPD2QM9Y
|
| Preferred Term |
1,2-DIHYDRO-2-HYDROXY-4-((1R)-1-((3-(3-(TRIFLUOROMETHYL)PHENYL)PROPYL)AMINO)ETHYL)-1-NAPHTHALENYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (1R,2R)-
|
| CAS |
848608-66-2
|
| INCHIKEY |
SUGWRQLAHMJIFZ-WQDVSFBUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(c1c([C@@H]2O[C@H]([C@H]([C@@H]([C@H]3O)O)O)O[C@H]3C(O)=O)cccc1)=C[C@@H]2O)NCCCc1cccc(C(F)(F)F)c1
|
| Total Surface Area |
394,69
|
| Relative PSA |
0,2787
|
| TPSA |
148,71
|
| cLogS |
-3,653
|
| MW |
567,555
|
| cLogP |
0,1121
|
| H-Acceptors |
9
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
-4,5825
|
| DrugScore |
0,295064939836406
|
| 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 |
-0,112
|
| 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 |
0,9107
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6447
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7895
|
| Carcinogenicity (Three-class) |
Non-required
|
