| PUBCHEM ID |
86278330
|
| UNII |
V9O31U3Z80
|
| Preferred Term |
ANTIMYCIN A3A 2'R-EPIMER
|
| CAS |
622829-22-5
|
| INCHIKEY |
RJSDTWRLWCTTTR-DFRZVTKPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@H]([C@@H]([C@H](C)OC([C@H]([C@@H](C)O1)NC(c(cccc2NC=O)c2O)=O)=O)OC([C@H](C)CC)=O)C1=O
|
| Total Surface Area |
400,91
|
| Relative PSA |
0,32731
|
| TPSA |
157,33
|
| cLogS |
-4,843
|
| MW |
520,577
|
| cLogP |
2,7886
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-2,3636
|
| DrugScore |
0,285739539100446
|
| 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 |
0,073
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
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 |
0,9027
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6918
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3758
|
| Carcinogenicity (Three-class) |
Non-required
|
