| PUBCHEM ID |
119026172
|
| UNII |
8Z012I95DJ
|
| Preferred Term |
DISODIUM 4,4'-(DIAZOAMINO)BIS(5-METHOXY-2-METHYLBENZENESULFONATE
|
| CAS |
58936-26-8
|
| INCHIKEY |
YDGOKVAWLGMRBH-UHFFFAOYSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(c(S(O)(=O)=O)c1)cc(N/N=N/c(c(OC)c2)cc(C)c2S(O)(=O)=O)c1OC
|
| Total Surface Area |
306,4
|
| Relative PSA |
0,44987
|
| TPSA |
180,71
|
| cLogS |
-1,104
|
| MW |
445,472
|
| cLogP |
1,4868
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-5,1889
|
| DrugScore |
5,27049952406893E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3362
|
| 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 |
Mitochondria
|
| 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 |
1,1016
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1629
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0827
|
| Carcinogenicity (Three-class) |
Non-required
|
