| PUBCHEM ID |
71312808
|
| UNII |
Q66P97422F
|
| Preferred Term |
1-ACETYL-4-(4-(((2RS,4SR)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)-3-(4-(4-ACETYLPIPERAZIN-1-YL)PHENOXY)PHENYL)PIPERAZINE
|
| CAS |
1346598-39-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N(CC1)CCN1c(cc1)ccc1Oc(cc(cc1)N(CC2)CCN2C(C)=O)c1OC[C@H]1O[C@@](Cn2cncc2)(c(ccc(Cl)c2)c2Cl)OC1)=O
|
| Total Surface Area |
546,33
|
| Relative PSA |
0,1796
|
| TPSA |
101,84
|
| cLogS |
-5,179
|
| MW |
749,693
|
| cLogP |
4,5946
|
| H-Acceptors |
12
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
8,14
|
| DrugScore |
0,304879344018954
|
| 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 |
0,9222
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
0,9897
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6775
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,0438
|
| Carcinogenicity (Three-class) |
Non-required
|
