| PUBCHEM ID |
71314574
|
| UNII |
8V8ZR5FV4K
|
| Preferred Term |
3,3'-(((1,2-PHENYLENEBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(AZANEDIYL))BIS(1-((9H-CARBAZOL-4-YL)OXY)PROPAN-2-OL)
|
| CAS |
1346602-98-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H](CNCCOc(cccc1)c1OCCNC[C@@H](COc1c(c(cccc2)c2[nH]2)c2ccc1)O)COc1c(c(cccc2)c2[nH]2)c2ccc1
|
| Total Surface Area |
521,02
|
| Relative PSA |
0,22475
|
| TPSA |
133,02
|
| cLogS |
-7,516
|
| MW |
674,795
|
| cLogP |
4,814
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
2
|
| Druglikeness |
3,3528
|
| DrugScore |
0,226562256569631
|
| 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 |
0,1326
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
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 |
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 |
1,7552
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2524
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4269
|
| Carcinogenicity (Three-class) |
Non-required
|
