| PUBCHEM ID |
72941701
|
| UNII |
15J113M0FV
|
| Preferred Term |
PIGMENT YELLOW 191 DIAMMONIUM
|
| CAS |
154946-66-4
|
| INCHIKEY |
TVZWPPWCXYJOHM-LLIZZRELSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC([C@@H](C1=O)/N=N/c2cc(Cl)c(C)cc2S(O)(=O)=O)=NN1c1cc(S(O)(=O)=O)ccc1
|
| Total Surface Area |
315,86
|
| Relative PSA |
0,42576
|
| TPSA |
182,89
|
| cLogS |
-2,056
|
| MW |
486,912
|
| cLogP |
-0,3818
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-4,7995
|
| DrugScore |
8,15119172545168E-02
|
| 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 |
0,3689
|
| 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 |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4583
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5392
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2613
|
| Carcinogenicity (Three-class) |
Non-required
|
