| PUBCHEM ID |
70695676
|
| UNII |
FG0A3VRL5K
|
| Preferred Term |
UMESPIRONE
|
| CAS |
107736-98-1
|
| INCHIKEY |
BXNRTMZZILHVNJ-ZRZAMGCNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCN(C([C@@H](C(C)(C)[C@@H]1C(N2CCCCN(CC3)CCN3c(cccc3)c3OC)=O)C2=O)=O)C1=O
|
| Total Surface Area |
390,77
|
| Relative PSA |
0,19541
|
| TPSA |
90,47
|
| cLogS |
-2,552
|
| MW |
512,649
|
| cLogP |
2,2935
|
| H-Acceptors |
9
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
4,7894
|
| DrugScore |
0,677198922863266
|
| 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 |
1,4444
|
| 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 |
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 |
0,8981
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6507
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5391
|
| Carcinogenicity (Three-class) |
Non-required
|
