| PUBCHEM ID |
76963330
|
| UNII |
V9PG4O8DRD
|
| Preferred Term |
RAMOPLANIN A1
|
| CAS |
81988-87-6
|
| INCHIKEY |
QMJRFQRMRCJRIV-NIIZMFKTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC/C=C/C=C\C(N[C@@H](CC(N)=O)C(N[C@@H]([C@@H](C(N)=O)OC([C@H](c(cc1)cc(Cl)c1O)NC([C@@H](C)NC([C@H](CC(C)C)NC(CNC([C@H](c(cc1)ccc1O)NC([C@@H]([C@@H](C)O)NC([C@H](c(cc1)ccc1O[C@H]([C@H]([C@H]1O)O[C@H]([C@H]([C@H]2O)O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O)NC(
|
| Total Surface Area |
1854,9
|
| Relative PSA |
0,41146
|
| TPSA |
999,59
|
| cLogS |
-7,942
|
| MW |
2540,06
|
| cLogP |
-10,207
|
| H-Acceptors |
61
|
| H-Donors |
36
|
| Ro5 violations |
3
|
| Druglikeness |
-6,483
|
| DrugScore |
7,88789441132441E-02
|
| 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 |
0,4293
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
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 |
1,2325
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5677
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6307
|
| Carcinogenicity (Three-class) |
Non-required
|
