| PUBCHEM ID |
101547117
|
| UNII |
H0ML3O7NT2
|
| Preferred Term |
PLATYCARYANIN A
|
| CAS |
160210-37-7
|
| INCHIKEY |
QHBPFITYIMCEOX-PSAZYJJASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(c(c(Oc(c(O)c(c(C(OC[C@@H]([C@@H]([C@H]([C@@H]1OC(c(cc2O)c(-c(c(O)c3O)c4cc3O)c(O)c2O)=O)OC4=O)O2)O[C@@H]1OC(c(cc1O)cc(O)c1O)=O)=O)c1)-c(c(O)c(c(O)c3)O)c3C2=O)c1O)c1O)cc(O)c1O)=O
|
| Total Surface Area |
698,62
|
| Relative PSA |
0,54971
|
| TPSA |
531,17
|
| cLogS |
-6,927
|
| MW |
1104,75
|
| cLogP |
2,0242
|
| H-Acceptors |
31
|
| H-Donors |
18
|
| Ro5 violations |
3
|
| Druglikeness |
-0,19541
|
| DrugScore |
0,19964635319795
|
| 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 |
-0,5263
|
| 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 |
Non-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 |
0,5094
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7524
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4838
|
| Carcinogenicity (Three-class) |
Non-required
|
