| PUBCHEM ID |
72941964
|
| UNII |
G306C849QC
|
| Preferred Term |
3-(1,1'-BIPHENYL)-4-YL-2,5-DIHYDRO-6-(4-(OCTADECYLTHIO)PHENYL)-PYRROLO(3,4-C)PYRROLE-1,4-DIONE
|
| CAS |
960522-89-8
|
| INCHIKEY |
NYJLYPLYQOSAOY-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCCSc(cc1)ccc1C(NC(C1=C(c(cc2)ccc2-c2ccccc2)N2)=O)=C1C2=O
|
| Total Surface Area |
533,71
|
| Relative PSA |
0,12458
|
| TPSA |
83,5
|
| cLogS |
-10,504
|
| MW |
648,953
|
| cLogP |
12,188
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-14,297
|
| DrugScore |
7,18056314599167E-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 |
1,1051
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
1,0921
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8482
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3198
|
| Carcinogenicity (Three-class) |
Non-required
|
