| PUBCHEM ID |
71587674
|
| UNII |
0ZTJ5M237E
|
| Preferred Term |
STRONTIUM 2-((2-HYDROXY-6-SULFO-1-NAPHTHALENYL)AZO)-1-NAPHTHALENESULFONATE
|
| CAS |
250639-69-1
|
| INCHIKEY |
JNGLENGZPHCLIC-QUABFQRHSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OS(c(cc1)cc(C=C/C2=O)c1/C2=N/Nc(ccc1ccccc11)c1S(O)(=O)=O)(=O)=O
|
| Total Surface Area |
302,66
|
| Relative PSA |
0,3944
|
| TPSA |
166,96
|
| cLogS |
-2,703
|
| MW |
458,47
|
| cLogP |
1,3772
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
0,010864
|
| DrugScore |
0,123978656102318
|
| 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 |
0,1563
|
| 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 |
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 |
1,328
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2116
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9036
|
| Carcinogenicity (Three-class) |
Non-required
|
