| PUBCHEM ID |
121225698
|
| UNII |
SIG8W4KB1U
|
| Preferred Term |
2,2'-(1,2-ETHENEDIYL)BIS(6-METHYL-3H-INDOLE
|
| CAS |
49657-66-1
|
| INCHIKEY |
TVNYJRCPBWYDCZ-BQYQJAHWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1cc(N=C(C2)/C=C/C(C3)=Nc4c3ccc(C)c4)c2cc1
|
| Total Surface Area |
230,5
|
| Relative PSA |
0,09987
|
| TPSA |
24,72
|
| cLogS |
-4,362
|
| MW |
286,377
|
| cLogP |
4,018
|
| H-Acceptors |
2
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-0,23141
|
| DrugScore |
0,496837761523309
|
| 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 |
1,3212
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,3321
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,8938
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5288
|
| Carcinogenicity (Three-class) |
Non-required
|
