| PUBCHEM ID |
72941838
|
| UNII |
W5J1NXF2G2
|
| Preferred Term |
3-((1,1-DIMETHYLETHYL)AMINO)-2-((4-(MORPHOLIN-4-YL)-1,2,5-THIADIAZOL-3-YL)OXY)PROPAN-1-OL, (2RS)-
|
| CAS |
610271-56-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)Oc1nsnc1N1CCOCC1
|
| Total Surface Area |
362,29
|
| Relative PSA |
0,39515
|
| TPSA |
163,47
|
| cLogS |
3,688
|
| MW |
485,632
|
| cLogP |
2,4451
|
| H-Acceptors |
11
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
4,3401
|
| DrugScore |
0,738840055441274
|
| 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 |
1,4523
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-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 |
1,2638
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5227
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6527
|
| Carcinogenicity (Three-class) |
Non-required
|
