| PUBCHEM ID |
90659623
|
| UNII |
W59606I60A
|
| Preferred Term |
CHROMIUM DISODIUM MORDANT ORANGE 29 2,4-DIHYDRO-4-((2-HYDROXY-4-NITROPHENYL)AZO)-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE
|
| CAS |
70209-87-9
|
| INCHIKEY |
KJVNPOIFTICTRS-KTLGJLLMSA-I
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC([C@@H](C1=O)/N=N\c2cc([N@H+]([O-])O)cc(S(O)(=O)=O)c2O)=NN1c1ccccc1
|
| Total Surface Area |
296,58
|
| Relative PSA |
0,50452
|
| TPSA |
182,11
|
| cLogS |
-2,71
|
| MW |
421,389
|
| cLogP |
-0,0467
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-2,4782
|
| DrugScore |
0,1268673012481
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4778
|
| 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 |
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 |
1,4139
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,515
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3842
|
| Carcinogenicity (Three-class) |
Non-required
|
