| PUBCHEM ID |
90478442
|
| UNII |
4PU25GRT71
|
| Preferred Term |
PHENELFAMYCIN E
|
| CAS |
114451-31-9
|
| INCHIKEY |
UDVVGDCMWCVRCO-WOPDTIQPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@H](/C(/C)=C/C=C/CNC([C@H](CO[C@H](C[C@H]1OC)O[C@H](C)[C@@H]1O[C@@H](C[C@@H]1OC)O[C@H](C)[C@H]1O[C@H](C[C@H]1OC)O[C@H](C)[C@@H]1O)[C@]([C@H]([C@H](C1(C)C)O)OC(Cc2ccccc2)=O)(O)O[C@@H]1/C=C/C=C\C)=O)OC)[C@H](C[C@H]1O)O[C@@H]1/C=C/C=C/C=C/C(O)=O
|
| Total Surface Area |
942,69
|
| Relative PSA |
0,26104
|
| TPSA |
284,38
|
| cLogS |
-7,252
|
| MW |
1226,46
|
| cLogP |
5,7137
|
| H-Acceptors |
22
|
| H-Donors |
6
|
| Ro5 violations |
4
|
| Druglikeness |
2,3957
|
| DrugScore |
0,174340257180314
|
| 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 |
0,2474
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0834
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5512
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8773
|
| Carcinogenicity (Three-class) |
Non-required
|
