| PUBCHEM ID |
123133518
|
| UNII |
50W55STH6J
|
| Preferred Term |
7-HYDROXY-8-((2-METHOXY-5-METHYL-4-SULFOPHENYL)AZO)1,3-NAPHTHALENEDISULFONIC ACID
|
| CAS |
61687-48-7
|
| INCHIKEY |
DJGPAEYQTXOZAH-FMQUCBEESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(c(S(O)(=O)=O)c1)cc(N/N=C(\C(C=Cc2cc(S(O)(=O)=O)c3)=O)/c2c3S(O)(=O)=O)c1OC
|
| Total Surface Area |
337,51
|
| Relative PSA |
0,5068
|
| TPSA |
238,94
|
| cLogS |
-0,065
|
| MW |
532,526
|
| cLogP |
-1,7726
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
2,3098
|
| DrugScore |
0,40041296547779
|
| 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 |
0,2365
|
| 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 |
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 |
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 |
1,0793
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2738
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1132
|
| Carcinogenicity (Three-class) |
Non-required
|
