| PUBCHEM ID |
119026040
|
| UNII |
Y6CL82RAMY
|
| Preferred Term |
ACID FUCHSIN FREE ACID
|
| CAS |
19379-19-2
|
| INCHIKEY |
WWVJUCNOSUHCFP-SDFLBUSUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(C(S(O)(=O)=O)=C1)=N)=CC1=C(c(cc1)cc(S(O)(=O)=O)c1N)c(cc1)cc(S(O)(=O)=O)c1N
|
| Total Surface Area |
345,93
|
| Relative PSA |
0,49389
|
| TPSA |
266,31
|
| cLogS |
-0,127
|
| MW |
542,589
|
| cLogP |
-4,2112
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-6,0542
|
| DrugScore |
5,93077120933182E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0484
|
| 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 |
Lysosome
|
| 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 |
1,3703
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2234
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,8943
|
| Carcinogenicity (Three-class) |
Non-required
|
