| PUBCHEM ID |
119058014
|
| UNII |
5J1JI2F5R3
|
| Preferred Term |
PLATYCARYANIN C
|
| CAS |
154971-09-2
|
| INCHIKEY |
DCIJUQRFHMVFPK-IEOGCJPISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H](COC(c(c(-c(c(O)c1O)c2cc1O)c1O)cc(Oc(c(C(O[C@@H]([C@@H]([C@H]3OC(c(cc4O)c(-c(c(O)c5O)c6cc5O)c(O)c4O)=O)OC6=O)O[C@H](COC(c(cc4O)c(-c(c(O)c5O)c6cc5O)c(O)c4Oc(c(C(O)=O)cc(O)c4O)c4O)=O)[C@H]3OC6=O)=O)cc(O)c3O)c3O)c1O)=O)[C@H]([C@@H]([C@H](C=O)OC(c(cc1O)
|
| Total Surface Area |
1191,2
|
| Relative PSA |
0,55109
|
| TPSA |
905,43
|
| cLogS |
-12,341
|
| MW |
1887,28
|
| cLogP |
2,3122
|
| H-Acceptors |
53
|
| H-Donors |
30
|
| Ro5 violations |
3
|
| Druglikeness |
-1,7583
|
| DrugScore |
8,33394466570384E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,7937
|
| 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 |
0,8906
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,658
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2904
|
| Carcinogenicity (Three-class) |
Non-required
|
