| PUBCHEM ID |
59443782
|
| UNII |
WC4978T687
|
| Preferred Term |
FIRTECAN PEGOL
|
| CAS |
946062-05-1
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C(C=C1N2Cc3c(CC)c4cc(O)ccc4nc13)=C(CO1)C2=O)(C1=O)OC(CNC(COCCOC[C@H](COC[C@H](COCCOCC(NCC(O[C@@](CC)(C(C=C1N2Cc3c(CC)c4cc(O)ccc4nc13)=C(CO1)C2=O)C1=O)=O)=O)OCCOCC(NCC(O[C@@](CC)(C(C=C1N2Cc3c(CC)c4cc(O)ccc4nc13)=C(CO1)C2=O)C1=O)=O)=O)OCCOCC(NCC(O[C@
|
| Total Surface Area |
1641
|
| Relative PSA |
0,32599
|
| TPSA |
623,59
|
| cLogS |
-9,593
|
| MW |
2300,31
|
| cLogP |
1,6181
|
| H-Acceptors |
49
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-6,5094
|
| DrugScore |
7,46175549522247E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6263
|
| 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 |
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 |
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 |
1,3384
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3774
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8354
|
| Carcinogenicity (Three-class) |
Non-required
|
