| PUBCHEM ID |
90478637
|
| UNII |
377SGF21W3
|
| Preferred Term |
RISTOCETIN B
|
| CAS |
1405-59-0
|
| INCHIKEY |
YECWLNHQVUKZLG-LHYOAFRFSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H]([C@H](C1)N)O)O[C@@H]1O[C@H]([C@H](C(N[C@@H](C(OC)=O)c1cc(O)cc(O[C@H]([C@@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)c1-c(cc([C@@H]1NC([C@H]2NC([C@@H](c3cc(Oc(cc([C@@H](C(N[C@H]4[C@H](c(cc5)ccc5O5)O)=O)N)cc6)c6O)c(C)c(O)c3)NC4=O)=O)=O)cc3)c3O)=O)NC1=O)
|
| Total Surface Area |
1195,8
|
| Relative PSA |
0,43501
|
| TPSA |
678,15
|
| cLogS |
-10,02
|
| MW |
1773,68
|
| cLogP |
-6,6066
|
| H-Acceptors |
43
|
| H-Donors |
24
|
| Ro5 violations |
3
|
| Druglikeness |
-0,98363
|
| DrugScore |
0,05762310902987
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,4496
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,5061
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3034
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3622
|
| Carcinogenicity (Three-class) |
Non-required
|
