| PUBCHEM ID |
76971499
|
| UNII |
40O3ND1R1O
|
| Preferred Term |
MIDECAMYCIN A4
|
| CAS |
36083-82-6
|
| INCHIKEY |
NLUFZUPOQMATMY-VPLIJDJMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC(O[C@H]([C@@H](C)O[C@@H](C1)O[C@@H]([C@H](C)O[C@@H]([C@H]2O)O[C@H]([C@H](CC=O)C[C@H](C)C(/C=C/C=C/C[C@H](C)OC(C[C@@H]3OC(CC)=O)=O)=O)[C@@H]3OC)[C@H]2N(C)C)[C@@]1(C)O)=O
|
| Total Surface Area |
637,63
|
| Relative PSA |
0,27438
|
| TPSA |
202,89
|
| cLogS |
-4,928
|
| MW |
825,986
|
| cLogP |
3,2634
|
| H-Acceptors |
16
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
0,4123
|
| DrugScore |
0,172001311969339
|
| 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 |
0,5784
|
| 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 |
1,2913
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6565
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3807
|
| Carcinogenicity (Three-class) |
Non-required
|
