| PUBCHEM ID |
91617672
|
| UNII |
UA7DCP63XV
|
| Preferred Term |
DIAMMONIUM ETHYL(4-(P-(ETHYL(O-SULFOBENZYL)AMINO)-.ALPHA.-(O-SULFOPHENYL)BENZYLIDENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)O-SULFOBENZYLAMMONIUM HYDROXIDE
|
| CAS |
|
| INCHIKEY |
CRTAHKAFEWGEMS-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(Cc(cccc1)c1S(O)(=O)=O)c(cc1)ccc1/C(/c(cccc1)c1S(O)(=O)=O)=C(\C/C1)/C=C/C1=N(/CC)\Cc(cccc1)c1S(O)(=O)=O
|
| Total Surface Area |
539,33
|
| Relative PSA |
0,25977
|
| TPSA |
203,85
|
| cLogS |
-2,501
|
| MW |
749,904
|
| cLogP |
-0,4324
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-8,3521
|
| DrugScore |
7,24143540952364E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0091
|
| 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 |
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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,283
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5318
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4817
|
| Carcinogenicity (Three-class) |
Non-required
|
