| PUBCHEM ID |
71587621
|
| UNII |
7539M83DVT
|
| Preferred Term |
STRONTIUM 5-((4-CHLORO-5-ETHYL-2-SULFOPHENYL)AZO)-6-HYDROXY-2-NAPHTHALENESULFONATE
|
| CAS |
197566-90-8
|
| INCHIKEY |
ILKNVGJSWRNEOC-ANVLNOONSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCc(cc(c(S(O)(=O)=O)c1)N/N=C(/c(cc2)c(C=C3)cc2S(O)(=O)=O)\C3=O)c1Cl
|
| Total Surface Area |
309,5
|
| Relative PSA |
0,38569
|
| TPSA |
166,96
|
| cLogS |
-2,336
|
| MW |
470,909
|
| cLogP |
1,5483
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
1,9789
|
| DrugScore |
0,25549347770781
|
| 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 |
0,3286
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,1436
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4436
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1641
|
| Carcinogenicity (Three-class) |
Non-required
|
