| PUBCHEM ID |
72941760
|
| UNII |
J1993OKZ0C
|
| Preferred Term |
2,2'-METHYLENEBIS(N-(2-(((5-((DIMETHYLAMINO)METHYL)FURAN-2-YL)METHYL)SULFANYL)ETHYL)-N'-METHYL-2-NITROETHENE-1,1-DIAMINE)
|
| CAS |
207592-21-0
|
| INCHIKEY |
DHFGZFWSNTVORH-DSOYXUETSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN/C(/NCCSCc1ccc(CN(C)C)o1)=C(\C/C(/[N@@H+]([O-])O)=C(\NC)/NCCSCc1ccc(CN(C)C)o1)/[N@@H+]([O-])O
|
| Total Surface Area |
531,02
|
| Relative PSA |
0,38341
|
| TPSA |
214,96
|
| cLogS |
-5,032
|
| MW |
644,86
|
| cLogP |
-8,511
|
| H-Acceptors |
14
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
1,9683
|
| DrugScore |
0,40249556182074
|
| 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 |
-0,0087
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,494
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5092
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4594
|
| Carcinogenicity (Three-class) |
Non-required
|
