| PUBCHEM ID |
102144021
|
| UNII |
G314C5X035
|
| Preferred Term |
TETRASODIUM 4-((4',5-DISULFO(1,1'-BIPHENYL)-2-YL)HYDRAZONO)-4,5-DIHYDRO-5-OXO-1-(4-SULFOPHENYL)-1H-PYRAZOLE-3-CARBOXYLATE
|
| CAS |
104728-61-2
|
| INCHIKEY |
UHGKPOZWZNEDHC-HHFSKNRISA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(C(/C(/C1=O)=N/Nc(ccc(S(O)(=O)=O)c2)c2-c(cc2)ccc2S(O)(=O)=O)=NN1c(cc1)ccc1S(O)(=O)=O)=O
|
| Total Surface Area |
393,62
|
| Relative PSA |
0,51382
|
| TPSA |
282,61
|
| cLogS |
-0,283
|
| MW |
624,583
|
| cLogP |
-1,9488
|
| H-Acceptors |
16
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
3,9882
|
| DrugScore |
0,125998595409797
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,022
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6641
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1739
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2663
|
| Carcinogenicity (Three-class) |
Non-required
|
