| PUBCHEM ID |
91618173
|
| UNII |
9IFL44P840
|
| Preferred Term |
BARIUM 1-NAPHTHYLAMINE-2,7-DISULFONATE
|
| CAS |
5984-89-4
|
| INCHIKEY |
LVYSWHRQJXSEQJ-UHFFFAOYSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(c1cc(S(O)(=O)=O)ccc1cc1)c1S(O)(=O)=O
|
| Total Surface Area |
186,24
|
| Relative PSA |
0,52959
|
| TPSA |
151,52
|
| cLogS |
-0,51
|
| MW |
303,314
|
| cLogP |
-2,2819
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-2,7291
|
| DrugScore |
0,145371739932163
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2128
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6116
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,2906
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,4391
|
| Carcinogenicity (Three-class) |
Non-required
|
