| PUBCHEM ID |
121596599
|
| UNII |
48054U4I78
|
| Preferred Term |
DIRECT BLUE 98 FREE ACID
|
| CAS |
753385-40-9
|
| INCHIKEY |
HKRMSBZMWUCAKS-IZRQRQPJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Oc(cc(cc1)-c(cc2)cc(O)c2N/N=C(\C(S(O)(=O)=O)=Cc2cccc(S(O)(=O)=O)c22)/C2=O)c1N/N=C(/C(S(O)(=O)=O)=Cc1c2ccc(Nc3ccccc3)c1)\C2=O
|
| Total Surface Area |
568,03
|
| Relative PSA |
0,41322
|
| TPSA |
323,66
|
| cLogS |
-6,86
|
| MW |
857,852
|
| cLogP |
3,6715
|
| H-Acceptors |
18
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
0,26827
|
| DrugScore |
4,35509683695936E-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 |
0,0225
|
| 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 |
Mitochondria
|
| 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 |
1,1396
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0433
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0766
|
| Carcinogenicity (Three-class) |
Non-required
|
