| PUBCHEM ID |
91827092
|
| UNII |
763C9J7OQ5
|
| Preferred Term |
23-O-ACETYLSHENGMANOL
|
| CAS |
62498-92-4
|
| INCHIKEY |
XEVRMEYBJMMBCW-ISHIJLPDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@H]([C@@H]1OC1(C)C)OC(C)=O)[C@H]([C@@](C)(CC1)[C@@](C)([C@H]2O)[C@H](CC3)[C@]1(C1)[C@@]1(CC1)[C@@H]3C(C)(C)[C@H]1O)C2=O
|
| Total Surface Area |
378,97
|
| Relative PSA |
0,21091
|
| TPSA |
96,36
|
| cLogS |
-5,906
|
| MW |
530,743
|
| cLogP |
4,523
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-1,2331
|
| DrugScore |
0,224733793081621
|
| 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 |
0,6371
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9735
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1593
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,058
|
| Carcinogenicity (Three-class) |
Non-required
|
