| PUBCHEM ID |
71587915
|
| UNII |
41918QOI2L
|
| Preferred Term |
EPIRUBICIN DIMER
|
| CAS |
1046827-43-3
|
| INCHIKEY |
AMBBCYZGWOWKKQ-AICROAEQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@@H](C1)N)O)O[C@@H]1O[C@H](C[C@](Cc1c(c(C(c2c3c(OC)ccc2)=O)c2C3=O)O)([C@@](CO)(OC3)O[C@@]3([C@](C[C@H]3O[C@H](C[C@H]4N)O[C@H](C)[C@H]4O)(Cc(c(O)c4C(c5cccc(OC)c55)=O)c3c(O)c4C5=O)O)O)O)c1c2O
|
| Total Surface Area |
715,34
|
| Relative PSA |
0,41057
|
| TPSA |
396,46
|
| cLogS |
-8,71
|
| MW |
1087,05
|
| cLogP |
0,8905
|
| H-Acceptors |
24
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
5,5517
|
| DrugScore |
0,152181666502316
|
| 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 |
-0,5047
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,279
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4584
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8125
|
| Carcinogenicity (Three-class) |
Non-required
|
