| PUBCHEM ID |
66857383
|
| UNII |
BC9KBY85WY
|
| Preferred Term |
4-((2E)-1-OXO-3-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-PROPEN-1-YL)-1-PIPERAZINECARBOXAMIDE
|
| CAS |
1259013-14-3
|
| INCHIKEY |
ISXCNDQRTAJCDE-VOTSOKGWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)C(/C=C/C(N(CC2)CCN2C(N)=O)=O)=C(C)CCC1
|
| Total Surface Area |
244,05
|
| Relative PSA |
0,19852
|
| TPSA |
66,64
|
| cLogS |
-2,038
|
| MW |
305,42
|
| cLogP |
2,3709
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
1,4658
|
| DrugScore |
0,816490440984517
|
| 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 |
1,2122
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,7898
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3375
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6308
|
| Carcinogenicity (Three-class) |
Non-required
|
