| PUBCHEM ID |
71316829
|
| UNII |
02J2MB13ZN
|
| Preferred Term |
3-(2-(4-(4-FLUORO-2-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)PIPERIDIN-1-YL)BENZOYL)PIPERIDIN-1-YL)ETHYL)-2-METHYL-6,7,8,9-TETRAHYDRO-4H-PYRIDO(1,2-A)PYRIMIDIN-4-ONE
|
| CAS |
1329796-66-8
|
| INCHIKEY |
KFSXRPYSFQCHPR-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N=C1N2CCCC1)=C(CCN(CC1)CCC1C(c(ccc(F)c1)c1N(CC1)CCC1c1noc3c1ccc(F)c3)=O)C2=O
|
| Total Surface Area |
456,96
|
| Relative PSA |
0,16045
|
| TPSA |
82,25
|
| cLogS |
-7,103
|
| MW |
615,723
|
| cLogP |
5,2935
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
5,7304
|
| DrugScore |
0,236905141650973
|
| 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 |
0,9137
|
| 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 |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1653
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5845
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,2758
|
| Carcinogenicity (Three-class) |
Non-required
|
