| PUBCHEM ID |
90479591
|
| UNII |
7WF9VH0S72
|
| Preferred Term |
SALVIADELPHIN CATION
|
| CAS |
739336-47-1
|
| INCHIKEY |
ISORUJJVGRWMCI-KJEREKKNSA-O
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@H]([C@H](COC(/C=C/c(cc1)cc(O)c1O)=O)O[C@@H]([C@H]1O)Oc(c(-c(cc2O)cc(O)c2O)oc2cc(O)c3)cc2c3O[C@H]([C@H]([C@@H]2O)O)O[C@@H](COC(CC(O)=O)=O)[C@@H]2OC(CC(O)=O)=O)[C@H]1O
|
| Total Surface Area |
650,12
|
| Relative PSA |
0,49162
|
| TPSA |
426,09
|
| cLogS |
-4,398
|
| MW |
961,762
|
| cLogP |
-1,0232
|
| H-Acceptors |
26
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-12,502
|
| DrugScore |
0,20631931376523
|
| 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 |
-1,0079
|
| 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 |
0,9394
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7475
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8791
|
| Carcinogenicity (Three-class) |
Non-required
|
