| PUBCHEM ID |
76971724
|
| UNII |
Q564I9R46X
|
| Preferred Term |
2-(4-(3-(7-(3-(4-(2-HYDROXYETHYL)PIPERAZIN-1-YL)PROPOXY)-2-(TRIFLUOROMETHYL)-10H-PHENOTHIAZIN-10-YL)PROPYL)PIPERAZIN-1-YL)ETHANOL
|
| CAS |
|
| INCHIKEY |
ORHONZHVVZBXIT-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OCCN1CCN(CCCN2c(cc(C(F)(F)F)cc3)c3Sc3c2ccc(OCCCN2CCN(CCO)CC2)c3)CC1
|
| Total Surface Area |
461,35
|
| Relative PSA |
0,15485
|
| TPSA |
91,19
|
| cLogS |
-3,278
|
| MW |
623,782
|
| cLogP |
4,0494
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
1,7036
|
| DrugScore |
0,156540169614041
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7668
|
| 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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
1,5813
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6398
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6863
|
| Carcinogenicity (Three-class) |
Non-required
|
