| PUBCHEM ID |
91871010
|
| UNII |
A9H22WY749
|
| Preferred Term |
RIFAMPIN SODIUM ETHYLHEXANOATE
|
| CAS |
67612-55-9
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@@H]([C@H](C)[C@H]([C@@H](C)[C@@H](/C=C/O[C@@](C)(C(c1c2C(/C3=C\NN4CCN(C)CC4)=O)=O)Oc1c(C)c(O)c2C(O)/C3NC(/C(/C)=C\C=C\[C@H]1C)=O)OC)OC(C)=O)O)[C@@H]1O
|
| Total Surface Area |
612,57
|
| Relative PSA |
0,285
|
| TPSA |
216,66
|
| cLogS |
-5,511
|
| MW |
822,95
|
| cLogP |
2,2632
|
| H-Acceptors |
16
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
10,175
|
| DrugScore |
0,204030673759079
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4638
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0772
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,564
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6803
|
| Carcinogenicity (Three-class) |
Non-required
|
