| PUBCHEM ID |
91864462
|
| UNII |
2USP2X4F50
|
| Preferred Term |
ANGELOYLGOMISIN O
|
| CAS |
83864-69-1
|
| INCHIKEY |
PLKFSXFJGNZAER-XXDSNBTQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](Cc(c(-c(c(OC)c1OC)c2cc1OC)c1OC)cc3c1OCO3)[C@@H](C)[C@@H]2OC(/C(/C)=C\C)=O
|
| Total Surface Area |
381,58
|
| Relative PSA |
0,21762
|
| TPSA |
81,68
|
| cLogS |
-6,195
|
| MW |
498,57
|
| cLogP |
5,7149
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-3,7101
|
| DrugScore |
9,45633898006017E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,7754
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
-1,2037
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9235
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8401
|
| Carcinogenicity (Three-class) |
Non-required
|
