| PUBCHEM ID |
76972069
|
| UNII |
I48ZW9LG54
|
| Preferred Term |
ATA CEFOTAXIME
|
| CAS |
|
| INCHIKEY |
DMQLPZRNCVTSTP-LGFHRFDQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(OCC(CS[C@H]1[C@H]2NC(/C(/c3csc(NC(/C(/c4csc(N)n4)=N\OC)=O)n3)=N\OC)=O)=C(C(O)=O)N1C2=O)=O
|
| Total Surface Area |
437,91
|
| Relative PSA |
0,57822
|
| TPSA |
318,87
|
| cLogS |
-4,245
|
| MW |
638,662
|
| cLogP |
0,2539
|
| H-Acceptors |
17
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
17,116
|
| DrugScore |
0,484858899921774
|
| 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 |
-0,1563
|
| 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 |
1,2696
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5642
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,9508
|
| Carcinogenicity (Three-class) |
Non-required
|
