| PUBCHEM ID |
91617966
|
| UNII |
R5U9EZY06G
|
| Preferred Term |
DALFOPRISTIN MESYLATE
|
| CAS |
|
| INCHIKEY |
ZUBXFMSQBHKVNC-ODOOVVHSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(CC)CCS([C@@H](CC1)[C@@H](C(O[C@@H](C(C)C)[C@@H](C)/C=C/C(NC/C=C/C(/C)=C/[C@@H](CC(Cc2nc3co2)=O)O)=O)=O)N1C3=O)(=O)=O
|
| Total Surface Area |
532,81
|
| Relative PSA |
0,2768
|
| TPSA |
184,8
|
| cLogS |
-2,859
|
| MW |
690,856
|
| cLogP |
2,325
|
| H-Acceptors |
13
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
5,8388
|
| DrugScore |
0,299913414958365
|
| 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 |
0,0837
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,4902
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3452
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6096
|
| Carcinogenicity (Three-class) |
Non-required
|
