| PUBCHEM ID |
71314099
|
| UNII |
LGX1697G89
|
| Preferred Term |
N-METHYL-2,2-BIS(3-(1-METHYLPIPERIDIN-4-YL)-1H-INDOL-5-YL)ETHANESULFONAMIDE
|
| CAS |
1346604-16-7
|
| INCHIKEY |
QETQBFGXLWUZIW-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CNS(CC(c(cc1)cc2c1[nH]cc2C1CCN(C)CC1)c(cc1)cc2c1[nH]cc2C1CCN(C)CC1)(=O)=O
|
| Total Surface Area |
413,12
|
| Relative PSA |
0,18184
|
| TPSA |
92,61
|
| cLogS |
-5,249
|
| MW |
547,766
|
| cLogP |
5,2443
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
1,9036
|
| DrugScore |
0,157993828090105
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2929
|
| 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 |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong 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 |
1,545
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4921
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5989
|
| Carcinogenicity (Three-class) |
Non-required
|
