| PUBCHEM ID |
112500388
|
| UNII |
ZXN3088THC
|
| Preferred Term |
DIRECT BLACK 75 FREE ACID
|
| CAS |
25254-99-3
|
| INCHIKEY |
BCRZHZXFPILYQP-KMKLVWFNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OS(c(cc1)cc(C=C/C2=O)c1/C2=N\Nc(cc1)cc(C(/C2=N\Nc(c3cc(S(O)(=O)=O)ccc33)ccc3/N=N/c(c3ccccc33)ccc3/N=N/c(cc(c3ccc4)S(O)(=O)=O)cc3c4S(O)(=O)=O)=O)c1C/C2S(O)(=O)=O)(=O)=O
|
| Total Surface Area |
765,36
|
| Relative PSA |
0,42654
|
| TPSA |
446,11
|
| cLogS |
-9,894
|
| MW |
1177,17
|
| cLogP |
4,5833
|
| H-Acceptors |
25
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-4,6126
|
| DrugScore |
1,32107885582492E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1984
|
| 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 |
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 |
1,3377
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2088
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0194
|
| Carcinogenicity (Three-class) |
Non-required
|
