| PUBCHEM ID |
57406853
|
| UNII |
Q8MI0X869M
|
| Preferred Term |
RO-5045337
|
| CAS |
939981-39-2
|
| INCHIKEY |
QBGKPEROWUKSBK-QPPIDDCLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOc(cc(C(C)(C)C)cc1)c1C(N([C@@]1(C)c(cc2)ccc2Cl)C(N2CCN(CCCS(C)(=O)=O)CC2)=O)=N[C@]1(C)c(cc1)ccc1Cl
|
| Total Surface Area |
533,95
|
| Relative PSA |
0,13818
|
| TPSA |
90,9
|
| cLogS |
-7,483
|
| MW |
727,795
|
| cLogP |
7,899
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
2,1975
|
| DrugScore |
0,142791697365211
|
| 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 |
0,8346
|
| 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 |
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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,272
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6637
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7198
|
| Carcinogenicity (Three-class) |
Non-required
|
