| PUBCHEM ID |
71811910
|
| UNII |
G69Z98951Q
|
| Preferred Term |
OMAVELOXOLONE
|
| CAS |
1474034-05-3
|
| INCHIKEY |
RJCWBNBKOKFWNY-IDPLTSGASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(N[C@@](CCC(C)(C)C1)(CC[C@@]2(C)[C@](C)(CC[C@@H](C(C)(C)C3=O)[C@]4(C)C=C3C#N)C4=C3)[C@@H]1[C@H]2C3=O)=O)(F)F
|
| Total Surface Area |
399,31
|
| Relative PSA |
0,16063
|
| TPSA |
87,03
|
| cLogS |
-6,765
|
| MW |
554,719
|
| cLogP |
5,7508
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-19,968
|
| DrugScore |
0,126912344484046
|
| 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 |
1,457
|
| 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 |
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 |
0,8278
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6196
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4631
|
| Carcinogenicity (Three-class) |
Non-required
|
