| PUBCHEM ID |
121225494
|
| UNII |
6ZBJ7WZ37B
|
| Preferred Term |
18.ALPHA.-OLEAN-12-ENE-3.BETA.,23,28-TRIOL
|
| CAS |
117773-94-1
|
| INCHIKEY |
GGJRJQAJVMFZIP-FVAJCNFZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)C[C@H]2C3=CC[C@@H]([C@](C)(CC4)[C@H](CC5)[C@@](C)(CO)[C@@H]4O)[C@@]5(C)[C@@]3(C)CC[C@]2(CO)CC1
|
| Total Surface Area |
340,9
|
| Relative PSA |
0,11528
|
| TPSA |
60,69
|
| cLogS |
-5,639
|
| MW |
458,724
|
| cLogP |
5,4872
|
| H-Acceptors |
3
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-7,7145
|
| DrugScore |
0,188313070780254
|
| 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 |
1,0822
|
| 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 |
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 |
1,138
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8937
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4534
|
| Carcinogenicity (Three-class) |
Non-required
|
