| PUBCHEM ID |
76968834
|
| UNII |
7R4654QLZR
|
| Preferred Term |
1,4-BIS(5-(2-IMIDAZOLINYL)-2-BENZIMIDAZOLYL)BUTANE TETRAHYDROCHLORIDE
|
| CAS |
149423-98-3
|
| INCHIKEY |
PNRONBPUJDKYTP-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C(CCc1nc(ccc(C2=NCCN2)c2)c2[nH]1)Cc1nc(ccc(C2=NCCN2)c2)c2[nH]1
|
| Total Surface Area |
330,82
|
| Relative PSA |
0,28976
|
| TPSA |
106,14
|
| cLogS |
-3,198
|
| MW |
426,526
|
| cLogP |
2,4898
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-1,8534
|
| DrugScore |
0,433380797050977
|
| 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 |
0,1503
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Nucleus
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
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 |
1,9059
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1119
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6086
|
| Carcinogenicity (Three-class) |
Non-required
|
