| PUBCHEM ID |
71587280
|
| UNII |
Q2I223YL99
|
| Preferred Term |
N-(2,2,2-TRICHLOROACETYL)CEFUROXIME
|
| CAS |
76598-06-6
|
| INCHIKEY |
BGPGYDOAMAGXIO-HOYKSXRLSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CO/N=C(\C(N[C@H]([C@@H]1SCC(COC(NC(C(Cl)(Cl)Cl)=O)=O)=C(C(O)=O)N11)C1=O)=O)/c1ccco1
|
| Total Surface Area |
369,1
|
| Relative PSA |
0,45484
|
| TPSA |
202,14
|
| cLogS |
-3,962
|
| MW |
569,761
|
| cLogP |
1,0799
|
| H-Acceptors |
13
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-4,8239
|
| DrugScore |
0,048806779248423
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1056
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1915
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6686
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1428
|
| Carcinogenicity (Three-class) |
Non-required
|
