| PUBCHEM ID |
71587744
|
| UNII |
A4A1P42H9A
|
| Preferred Term |
1-((1RS,2SR(.ALPHA. HYDROGEN),4RS)-BICYCLO(2.2.1)HEPT-5-EN-2-YL)-3-(PIPERIDIN-1-YL)PROPAN-1-ONE, EXO FORM-
|
| CAS |
475563-21-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C(CCN1CCCCC1)[C@@H]1[C@H](C2)C=C[C@H]2C1
|
| Total Surface Area |
188,89
|
| Relative PSA |
0,087829
|
| TPSA |
20,31
|
| cLogS |
-2,489
|
| MW |
233,354
|
| cLogP |
2,2316
|
| H-Acceptors |
2
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
2,5185
|
| DrugScore |
0,705276753981101
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,3256
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,683
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4626
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5152
|
| Carcinogenicity (Three-class) |
Non-required
|
