| PUBCHEM ID |
76971980
|
| UNII |
94K77BR6AT
|
| Preferred Term |
ASCOMYCIN 19-EPIMER
|
| CAS |
|
| INCHIKEY |
ZDQSOHOQTUFQEM-ROFNMVEVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](/C=C(\C)/C[C@H](C)C[C@@H]([C@H]([C@H](C[C@H]1C)OC)O[C@@]1(C(C(N(CCCC1)[C@@H]1C(O[C@@H]([C@H](C)[C@H](C1)O)/C(/C)=C/[C@H](CC[C@H]2O)C[C@H]2OC)=O)=O)=O)O)OC)C1=O
|
| Total Surface Area |
607,64
|
| Relative PSA |
0,23864
|
| TPSA |
178,36
|
| cLogS |
-5,467
|
| MW |
792,016
|
| cLogP |
4,8386
|
| H-Acceptors |
13
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
2,2954
|
| DrugScore |
0,261947919241035
|
| 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 |
0,5753
|
| 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 |
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 |
Low FHMT
|
| Fish Toxicity II |
1,2763
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6121
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7658
|
| Carcinogenicity (Three-class) |
Non-required
|
