| PUBCHEM ID |
71587845
|
| UNII |
74421065XQ
|
| Preferred Term |
3,6-BIS-(3-(DODECYLSULFONYL)PHENYL)-2,5-DIHYDROPYRROLO(3,4-C)PYRROLE-1,4-DIONE
|
| CAS |
884862-07-1
|
| INCHIKEY |
MWSOKXYCUANAAM-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCS(c1cccc(C(NC(C2=C(c3cccc(S(CCCCCCCCCCCC)(=O)=O)c3)N3)=O)=C2C3=O)c1)(=O)=O
|
| Total Surface Area |
594,68
|
| Relative PSA |
0,17852
|
| TPSA |
143,24
|
| cLogS |
-9,716
|
| MW |
753,078
|
| cLogP |
10,37
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-20,985
|
| DrugScore |
6,62468865495957E-02
|
| 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 |
0,589
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
High 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 |
1,4968
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5734
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5589
|
| Carcinogenicity (Three-class) |
Non-required
|
