| PUBCHEM ID |
71587677
|
| UNII |
29TUI0642S
|
| Preferred Term |
CALCIUM 2-((4,5-DIHYDRO-3-METHYL-5-OXO-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL)-1-NAPHTHALENESULFONATE
|
| CAS |
250640-90-5
|
| INCHIKEY |
OJRRGTHULIWMSL-QUABFQRHSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC([C@@H](C1=O)/N=N/c(ccc2ccccc22)c2S(O)(=O)=O)=NN1c1cc(S(O)(=O)=O)ccc1
|
| Total Surface Area |
322,78
|
| Relative PSA |
0,41663
|
| TPSA |
182,89
|
| cLogS |
-2,582
|
| MW |
488,5
|
| cLogP |
-0,1373
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-7,2976
|
| DrugScore |
7,92922409714215E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3079
|
| 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 |
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 |
1,677
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3854
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2619
|
| Carcinogenicity (Three-class) |
Non-required
|
