| PUBCHEM ID |
91618170
|
| UNII |
L22ELL14KY
|
| Preferred Term |
METHYMYCIN SULFATE
|
| CAS |
6411-70-7
|
| INCHIKEY |
LQRWTPGCLYUYCG-MJDCEQEZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H]([C@@](C)(/C=C/C([C@@H](C)C[C@@H](C)[C@H]([C@@H]1C)O[C@H]([C@H]2O)O[C@@H](C)C[C@H]2N(C)C)=O)O)OC1=O
|
| Total Surface Area |
363,77
|
| Relative PSA |
0,23595
|
| TPSA |
105,53
|
| cLogS |
-2,962
|
| MW |
469,616
|
| cLogP |
2,3098
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
8,7956
|
| DrugScore |
0,725389241948859
|
| 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 |
0,4563
|
| 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 |
High FHMT
|
| Fish Toxicity II |
1,3853
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4146
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3534
|
| Carcinogenicity (Three-class) |
Non-required
|
