| PUBCHEM ID |
71587523
|
| UNII |
8VUC2O6XEG
|
| Preferred Term |
N-DEMETHYL-N-PROPANOYLERYTHROMYCIN A
|
| CAS |
147702-49-6
|
| INCHIKEY |
SPDJWXMXZVPSAJ-OGILNJMJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H]([C@@](C)([C@H]([C@H](C)C([C@@H](C)C[C@@](C)([C@H]([C@H](C)[C@H]([C@@H]1C)O[C@H](C[C@]2(C)OC)O[C@H](C)[C@H]2O)O[C@H]([C@H]2O)O[C@@H](C)C[C@H]2N(C)C(CC)=O)O)=O)O)O)OC1=O
|
| Total Surface Area |
575,21
|
| Relative PSA |
0,29236
|
| TPSA |
210,98
|
| cLogS |
-4,197
|
| MW |
775,97
|
| cLogP |
2,183
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
11,902
|
| DrugScore |
0,42517817146585
|
| 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 |
0,0995
|
| 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 |
1,4847
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4915
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7371
|
| Carcinogenicity (Three-class) |
Non-required
|
