| PUBCHEM ID |
76966869
|
| UNII |
XJ1KB4430N
|
| Preferred Term |
RAMOPLANIN A'3
|
| CAS |
124884-30-6
|
| INCHIKEY |
AQDAIIQYICYZGT-DAJHYJSOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CC/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)O[C@@H](CO)[C@@H]1O)NC([C@H](CCCN)NC([C@@H](Cc1ccccc1)NC
|
| Total Surface Area |
1777,8
|
| Relative PSA |
0,39594
|
| TPSA |
920,44
|
| cLogS |
-8,672
|
| MW |
2405,98
|
| cLogP |
-7,6971
|
| H-Acceptors |
56
|
| H-Donors |
33
|
| Ro5 violations |
3
|
| Druglikeness |
-4,7963
|
| DrugScore |
0,129148659491414
|
| 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 |
0,3623
|
| 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 |
1,1943
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6125
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5958
|
| Carcinogenicity (Three-class) |
Non-required
|
