| PUBCHEM ID |
77843966
|
| UNII |
SZ34OMG6E8
|
| Preferred Term |
CEFIDEROCOL
|
| CAS |
1225208-94-5
|
| INCHIKEY |
DBPPRLRVDVJOCL-FQRUVTKNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C(O)=O)O/N=C(\C(N[C@H]([C@@H]1SCC(CN2(CCNC(c(c(Cl)c3O)ccc3O)=O)CCCC2)=C(C(O)=O)N11)C1=O)=O)/c1csc(N)n1
|
| Total Surface Area |
518,97
|
| Relative PSA |
0,44939
|
| TPSA |
310,85
|
| cLogS |
-3,735
|
| MW |
753,232
|
| cLogP |
-0,3383
|
| H-Acceptors |
17
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
14,059
|
| DrugScore |
0,37135675932794
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,0525
|
| 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 |
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 |
1,2289
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6264
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4092
|
| Carcinogenicity (Three-class) |
Non-required
|
