| PUBCHEM ID |
72941839
|
| UNII |
O889MR47PQ
|
| Preferred Term |
ZABOFLOXACIN HYDROCHLORIDE
|
| CAS |
623574-00-5
|
| INCHIKEY |
IFPBSRFVNPCZMK-MHVDTSALSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CO/N=C(\C1)/C2(CNC2)CN1c(nc(c1c2)N(C3CC3)C=C(C(O)=O)C1=O)c2F
|
| Total Surface Area |
273,69
|
| Relative PSA |
0,32964
|
| TPSA |
107,36
|
| cLogS |
-4,029
|
| MW |
401,397
|
| cLogP |
-1,571
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
3,4298
|
| DrugScore |
0,749053849624357
|
| 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 |
0,5569
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2835
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6646
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5751
|
| Carcinogenicity (Three-class) |
Non-required
|
