| PUBCHEM ID |
76963086
|
| UNII |
Z30567690Z
|
| Preferred Term |
N,N-DIMETHYL-2-(5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1H-INDOL-3-YL)-N-(2-(5-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1H-INDOL-3-YL)ETHYL)ETHANAMINIUM
|
| CAS |
|
| INCHIKEY |
JSDBPIAUZAHBLO-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(C)(CCc1c[nH]c2c1cc(Cn1ncnc1)cc2)CCc1c[nH]c2c1cc(Cn1ncnc1)cc2
|
| Total Surface Area |
398,45
|
| Relative PSA |
0,22374
|
| TPSA |
96,24
|
| cLogS |
-3,33
|
| MW |
494,625
|
| cLogP |
1,2438
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
7,8451
|
| DrugScore |
0,689906327187318
|
| 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 |
0,4341
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
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 |
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 |
1,3226
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6169
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6454
|
| Carcinogenicity (Three-class) |
Non-required
|
