| PUBCHEM ID |
71752085
|
| UNII |
EI7XU336W2
|
| Preferred Term |
2-(2-METHYL-4-OXO-6,7,8,9-TETRAHYDRO-4H-PYRIDO(1,2-A)PYRIMIDIN-3-YL)ETHYL 4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)PIPERIDIN-1-CARBOXYLATE
|
| CAS |
1346603-86-8
|
| INCHIKEY |
XDVWOEVAHOSPOO-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N=C1N2CCCC1)=C(CCOC(N(CC1)CCC1c1noc3c1ccc(F)c3)=O)C2=O
|
| Total Surface Area |
336,51
|
| Relative PSA |
0,23705
|
| TPSA |
88,24
|
| cLogS |
-4,918
|
| MW |
454,5
|
| cLogP |
3,7967
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-2,5693
|
| DrugScore |
0,294107444552274
|
| 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 |
0,6564
|
| 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 |
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 |
1,097
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5804
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,001
|
| Carcinogenicity (Three-class) |
Non-required
|
