| PUBCHEM ID |
91617910
|
| UNII |
X3J1G4M20S
|
| Preferred Term |
DISODIUM N-ETHYL-N-(4-((4-(ETHYL((2-SULFOPHENYL)METHYL)AMINO)PHENYL)(4-HYDROXY-2-SULFOPHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)-3-SULFOBENZENEMETHANAMINIUM HYDROXIDE
|
| CAS |
565430-71-9
|
| INCHIKEY |
LIBYYBZCOIDXGZ-UHFFFAOYSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(Cc(cccc1)c1S(O)(=O)=O)c(cc1)ccc1/C(/c(ccc(O)c1)c1S(O)(=O)=O)=C(\C/C1)/C=C/C1=N(/CC)\Cc1cc(S(O)(=O)=O)ccc1
|
| Total Surface Area |
545,68
|
| Relative PSA |
0,28075
|
| TPSA |
224,08
|
| cLogS |
-2,205
|
| MW |
765,903
|
| cLogP |
-0,7781
|
| H-Acceptors |
12
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-11,688
|
| DrugScore |
4,35468041392576E-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 |
0,0916
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1628
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4603
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,521
|
| Carcinogenicity (Three-class) |
Non-required
|
