| PUBCHEM ID |
71587576
|
| UNII |
G54TSK1689
|
| Preferred Term |
CEFOTAXIME DIMER
|
| CAS |
175032-97-0
|
| INCHIKEY |
SCHWIVHZZMAMTP-NCVGIQEBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(OCC(CS[C@H]1[C@H]2NC(/C(/c3csc(NCC(CS[C@H]4[C@H]5NC(/C(/c6csc(N)n6)=N\OC)=O)=C(C(O)=O)N4C5=O)n3)=N\OC)=O)=C(C(O)=O)N1C2=O)=O
|
| Total Surface Area |
567,45
|
| Relative PSA |
0,57254
|
| TPSA |
413,81
|
| cLogS |
-4,299
|
| MW |
850,89
|
| cLogP |
-0,8193
|
| H-Acceptors |
22
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
17,565
|
| DrugScore |
0,42257362085608
|
| 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 |
-0,1256
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
1,2672
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5777
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0975
|
| Carcinogenicity (Three-class) |
Non-required
|
