| PUBCHEM ID |
3119
|
| UNII |
VFS4ZUK33P
|
| Preferred Term |
DITERCALINIUM
|
| CAS |
82765-18-2
|
| INCHIKEY |
NHUWXMNVGMRODJ-UHFFFAOYSA-P
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc1)cc2c1[nH]c1ccc(ccn(CCN(CC3)CCC3C3CCN(CCn4ccc(ccc5c6c(cc(cc7)OC)c7[nH]5)c6c4)CC3)c3)c3c12
|
| Total Surface Area |
550,82
|
| Relative PSA |
0,12494
|
| TPSA |
66,38
|
| cLogS |
-7,772
|
| MW |
718,943
|
| cLogP |
7,4708
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
6,0534
|
| DrugScore |
0,15210940013126
|
| 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 |
0,7253
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-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 |
1,8927
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2073
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6936
|
| Carcinogenicity (Three-class) |
Non-required
|
