| PUBCHEM ID |
76972430
|
| UNII |
Y2784O6Z0C
|
| Preferred Term |
PARVODICIN A
|
| CAS |
110882-81-0
|
| INCHIKEY |
OIACJRYTKMQCBK-UAEQOLOQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCC(N[C@@H]([C@@H]([C@H]1O)O)[C@@H](Oc(c(Oc2ccc(C[C@@H](C(N[C@H](c3cc(Oc(cc([C@@H]4NC)cc5)c5O)cc(O)c3Cl)C(N[C@@H]3C(N[C@@H](c(cc5)cc(-c(c([C@H](C(O)=O)NC([C@@H]([C@H](c(cc6)c7)O)N8)=O)cc(O)c9)c9O[C@@H]([C@@H]([C@@H]9O)O)O[C@@H](CO)[C@@H]9O)c5O)C8=O
|
| Total Surface Area |
1172,8
|
| Relative PSA |
0,38315
|
| TPSA |
577,47
|
| cLogS |
-13,011
|
| MW |
1704,49
|
| cLogP |
-1,4734
|
| H-Acceptors |
37
|
| H-Donors |
21
|
| Ro5 violations |
3
|
| Druglikeness |
-26,912
|
| DrugScore |
0,124945145187872
|
| 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 |
0,0815
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1428
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,799
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7527
|
| Carcinogenicity (Three-class) |
Non-required
|
