| PUBCHEM ID |
123133513
|
| UNII |
Y96320SM3Z
|
| Preferred Term |
7.BETA.,8.BETA.-2',3'-DIEPOXYRORIDIN H
|
| CAS |
64687-84-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]1O[C@H](C[C@@]2(C)O[C@@H]2C(OC[C@]([C@H]2O[C@H]2C(C)=C2)([C@@H]2O[C@@H]2C[C@H]3O4)[C@]3(C)[C@]22OC2)=O)O[C@@H]1/C=C\C=C/C4=O
|
| Total Surface Area |
379,88
|
| Relative PSA |
0,33966
|
| TPSA |
117,88
|
| cLogS |
-3,817
|
| MW |
542,579
|
| cLogP |
0,7106
|
| H-Acceptors |
10
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-0,035194
|
| DrugScore |
9,70758098537825E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,0431
|
| 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 |
0,3372
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7276
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1432
|
| Carcinogenicity (Three-class) |
Non-required
|
