| PUBCHEM ID |
91864514
|
| UNII |
UAV9702TGQ
|
| Preferred Term |
ANTIPYRYLAZO III DISODIUM
|
| CAS |
1092119-83-9
|
| INCHIKEY |
JJNMVMQGDVWCSQ-UUIOKUIJSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N(C)N(C1=O)c2ccccc2)=C1N/N=C(\C(S(O)(=O)=O)=CC(C=C(/C1=N/NC(C2=O)=C(C)N(C)N2c2ccccc2)S(O)(=O)=O)=C2/C1=O)/C2=O
|
| Total Surface Area |
497,16
|
| Relative PSA |
0,39356
|
| TPSA |
255,52
|
| cLogS |
-3,12
|
| MW |
748,752
|
| cLogP |
-3,465
|
| H-Acceptors |
18
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
5,6009
|
| DrugScore |
0,175828313405073
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5217
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
1,4031
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4694
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4815
|
| Carcinogenicity (Three-class) |
Non-required
|
