| PUBCHEM ID |
91800099
|
| UNII |
56BJT19V25
|
| Preferred Term |
RAMOPLANIN A2 DIHYDROCHLORIDE
|
| CAS |
124032-24-2
|
| INCHIKEY |
MTAKEIJYZCQQGL-FUYHHWCWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(N[C@H](C)C(N[C@@H](c(cc1)cc(Cl)c1O)C(O[C@@H]([C@@H](C(N[C@H](c(cc1)ccc1O)C(N[C@H](CCCN)C(N[C@H]([C@@H](C)O)C(N[C@@H](c(cc1)ccc1O)C(N[C@H](c(cc1)ccc1O)C(N[C@@H]([C@H](C)O)C(N[C@@H](Cc1ccccc1)C(N[C@H](CCCN)C(N[C@@H](c(cc1)ccc1O[C@H]([C@H]([C@
|
| Total Surface Area |
1865,9
|
| Relative PSA |
0,40904
|
| TPSA |
999,59
|
| cLogS |
-8,102
|
| MW |
2554,09
|
| cLogP |
-9,9886
|
| H-Acceptors |
61
|
| H-Donors |
36
|
| Ro5 violations |
3
|
| Druglikeness |
-3,1608
|
| DrugScore |
8,14081659415841E-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 |
0,3513
|
| 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 |
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 |
1,2251
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,581
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5615
|
| Carcinogenicity (Three-class) |
Non-required
|
