| PUBCHEM ID |
72941811
|
| UNII |
M5ZA0U6Y64
|
| Preferred Term |
BE-063437A
|
| CAS |
359762-93-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@]1([C@@H]([C@@]2(C)Oc(ccc(-c(c(O)c3C(O)=C4C(C=C5C)=O)ccc3O[C@]4(C)C5=O)c3O)c3C(O)=C22)OC(CC(O)=O)=O)O[C@@H]1C2=O
|
| Total Surface Area |
423,25
|
| Relative PSA |
0,42138
|
| TPSA |
226,72
|
| cLogS |
-4,594
|
| MW |
646,555
|
| cLogP |
1,5768
|
| H-Acceptors |
14
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-7,982
|
| DrugScore |
6,50491118702263E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3397
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
0,0305
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1573
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,4482
|
| Carcinogenicity (Three-class) |
Danger
|
