| PUBCHEM ID |
71588005
|
| UNII |
CG6F79CJXL
|
| Preferred Term |
4-(4-CHLOROPHENYL)-1-(4-(4-(4-CHLOROPHENYL)-4-HYDROXYPIPERIDIN-1-YL)-2,2-DIPHENYLBUTANOYL)PIPERIDIN-4-OL
|
| CAS |
1426322-82-8
|
| INCHIKEY |
JQWKNSKWNAQZHW-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC1(CCN(CCC(C(N(CC2)CCC2(c(cc2)ccc2Cl)O)=O)(c2ccccc2)c2ccccc2)CC1)c(cc1)ccc1Cl
|
| Total Surface Area |
476,26
|
| Relative PSA |
0,0973
|
| TPSA |
64,01
|
| cLogS |
-6,233
|
| MW |
643,653
|
| cLogP |
7,1907
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
8,5641
|
| DrugScore |
0,194124497916042
|
| 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 |
0,8568
|
| 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 |
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 |
Low FHMT
|
| Fish Toxicity II |
1,7943
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4265
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,0139
|
| Carcinogenicity (Three-class) |
Non-required
|
