| PUBCHEM ID |
59964283
|
| UNII |
PR0D9L8487
|
| Preferred Term |
N-(2-HYDROXY-5-((1RS)-1-HYDROXY-2-((2-(4-METHOXYPHENYL)ETHYL)AMINO)ETHYL)PHENYL)FORMAMIDE
|
| CAS |
1224588-66-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc1ccc(CCNC[C@@H](c(cc2)cc(NC=O)c2O)O)cc1
|
| Total Surface Area |
264,22
|
| Relative PSA |
0,27311
|
| TPSA |
90,82
|
| cLogS |
-2,724
|
| MW |
330,383
|
| cLogP |
1,1414
|
| H-Acceptors |
6
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
2,6054
|
| DrugScore |
0,858495793045588
|
| 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 |
0,3715
|
| 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 |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
1,2668
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0777
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1079
|
| Carcinogenicity (Three-class) |
Non-required
|
