| PUBCHEM ID |
89396500
|
| UNII |
1Y234W15BL
|
| Preferred Term |
TALIRINE PYRROLE-2,5-DIONE
|
| CAS |
1342820-51-2
|
| INCHIKEY |
TWQIMWSQDICMSE-DGCIIGOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@@H](C)C(Nc(cc1)ccc1C(C[C@H]1C=Nc(c2c3)cc(OCCCOc(c(OC)c4)cc(N=C[C@H](C5)N6C=C5c(cc5)ccc5OC)c4C6=O)c3OC)=CN1C2=O)=O)=O)NC(CCCCCN(C(C=C1)=O)C1=O)=O
|
| Total Surface Area |
823,67
|
| Relative PSA |
0,25414
|
| TPSA |
236,17
|
| cLogS |
-8,351
|
| MW |
1089,21
|
| cLogP |
4,6971
|
| H-Acceptors |
20
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-14,167
|
| DrugScore |
6,11202586452647E-02
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,706
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
0,9479
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5529
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5217
|
| Carcinogenicity (Three-class) |
Non-required
|
