| PUBCHEM ID |
76971782
|
| UNII |
48Q13VP1MD
|
| Preferred Term |
MOENOMYCIN C
|
| CAS |
|
| INCHIKEY |
ZEZYCFPDLMTORO-DKZCLELOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@H]([C@@H]1NC(C)=O)O)O[C@H]([C@H]([C@@H]([C@@H]2O)O)O)O[C@H]2C(NC(C(CC2)=O)=C2O)=O)O[C@@H]1O[C@@H]([C@H](CO)O[C@@H]([C@H]1NC(C)=O)O[C@@H]([C@@H]([C@@H]2O)OC(N)=O)[C@H](O[P@](O)(OC[C@@H](C(O)=O)OC/C=C(\C)/CC/C=C/C(C)(C)CCC(C/C=C(\C)/CCC=C(
|
| Total Surface Area |
1011,4
|
| Relative PSA |
0,40739
|
| TPSA |
532,54
|
| cLogS |
-5,021
|
| MW |
1407,41
|
| cLogP |
-0,6527
|
| H-Acceptors |
34
|
| H-Donors |
15
|
| Ro5 violations |
3
|
| Druglikeness |
-36,289
|
| DrugScore |
0,111912406023223
|
| 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 |
-0,3479
|
| 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 |
1,2678
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,566
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6936
|
| Carcinogenicity (Three-class) |
Non-required
|
