| PUBCHEM ID |
119025975
|
| UNII |
291K9919UI
|
| Preferred Term |
1'-HYDROXYVERSICOLORIN B
|
| CAS |
1443750-59-1
|
| INCHIKEY |
IFLIXVQEIAPBAO-AWDNOZMXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@H]1[C@@H]2c(c(O)c(c(C(c3cc(O)cc(O)c33)=O)c4)C3=O)c4O[C@@H]2OC1
|
| Total Surface Area |
224,68
|
| Relative PSA |
0,43831
|
| TPSA |
133,52
|
| cLogS |
-4,236
|
| MW |
356,285
|
| cLogP |
1,7601
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
0,3565
|
| DrugScore |
0,218075496970924
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1153
|
| 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 |
Non-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 |
0,7211
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4536
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2428
|
| Carcinogenicity (Three-class) |
Non-required
|
