| PUBCHEM ID |
101285668
|
| UNII |
BX07F07V62
|
| Preferred Term |
PAULOMYCIN A
|
| CAS |
81988-77-4
|
| INCHIKEY |
APOXLHGBQWCHJE-YKMJNRAQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)C(O[C@H](C)[C@]([C@@H](C)O[C@@H](C1)O[C@H]([C@@H]([C@@H]([C@](CC(C(N)=C2C(O)=O)=O)(C2=O)O)O[C@H]2COC(C)=O)O)[C@H]2OC(/C(/N=C=S)=C/C)=O)([C@@H]1OC)O)=O
|
| Total Surface Area |
563,01
|
| Relative PSA |
0,45367
|
| TPSA |
318,42
|
| cLogS |
-3,704
|
| MW |
786,802
|
| cLogP |
0,045
|
| H-Acceptors |
19
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-2,5814
|
| DrugScore |
0,125639359937792
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,137
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
1,2293
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7014
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5524
|
| Carcinogenicity (Three-class) |
Non-required
|
