| PUBCHEM ID |
123133523
|
| UNII |
G3T98XPT5D
|
| Preferred Term |
ALBOLEERSIN
|
| CAS |
41059-86-3
|
| INCHIKEY |
UQNKLYUSWJMMQQ-MHUJPXPPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)[C@@H]([C@H](C)c(cc(c([C@@H]1O)c2O[C@@](C)(CC3)[C@@H]1[C@](C)(CC1)[C@H]3O[C@@H]1C(C)(C)O)O)c2O)OC(C)=O
|
| Total Surface Area |
391,52
|
| Relative PSA |
0,24377
|
| TPSA |
125,68
|
| cLogS |
-5,048
|
| MW |
534,687
|
| cLogP |
4,6143
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-0,25817
|
| DrugScore |
0,297670192683932
|
| 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 |
0,5516
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6302
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,6549
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6552
|
| Carcinogenicity (Three-class) |
Non-required
|
