| PUBCHEM ID |
72941500
|
| UNII |
377M303BWG
|
| Preferred Term |
REACTIVE BLUE 21
|
| CAS |
12236-86-1
|
| INCHIKEY |
WXQMFIJLJLLQIS-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OCCS(c(cc1)ccc1NS(c(cc1)cc2c1/C1=N\C(c3/c4ccc(S(O)(=O)=O)c3)=N/C4=N\C(c3/c4ccc(S(O)(=O)=O)c3)=N/C4=N\c([nH]3)c(cc(cc4)S(O)(=O)=O)c4c3/N=C2\N1)(=O)=O)(=O)=O
|
| Total Surface Area |
639,03
|
| Relative PSA |
0,47145
|
| TPSA |
407,53
|
| cLogS |
-6,17
|
| MW |
1018,03
|
| cLogP |
-3,381
|
| H-Acceptors |
23
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
0,095077
|
| DrugScore |
0,141614874193396
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,3721
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,6363
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4632
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3765
|
| Carcinogenicity (Three-class) |
Non-required
|
