| PUBCHEM ID |
121232594
|
| UNII |
XE5GN2P1IT
|
| Preferred Term |
ENDUSAMYCIN
|
| CAS |
100242-41-9
|
| INCHIKEY |
IXZQKHXEQYZXTP-RATZTJMHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H](C)C(O)=O)C(/C(/C)=C/[C@H](C)[C@H]([C@H](C)[C@H](C1)O)O[C@]1(C[C@H]1O[C@@H](CC2)O[C@H](C)[C@H]2OC)O[C@]1(C)[C@@H](CC[C@H]1C)O[C@]1([C@@H](C)C1)O[C@H]1[C@H]([C@@H](C)C[C@H]1C)O[C@]1(CO)O)=O
|
| Total Surface Area |
636,97
|
| Relative PSA |
0,2488
|
| TPSA |
188,9
|
| cLogS |
-7,046
|
| MW |
867,122
|
| cLogP |
4,9776
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
2,097
|
| DrugScore |
0,200660911653692
|
| 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 |
-0,0718
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9599
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,133
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
5,0316
|
| Carcinogenicity (Three-class) |
Non-required
|
