| PUBCHEM ID |
91827021
|
| UNII |
OCD9WHL75W
|
| Preferred Term |
LEAD 2',4',5',7'-TETRABROMOFLUORESCEIN
|
| CAS |
51868-24-7
|
| INCHIKEY |
WJCLQIBNIOSEQW-UHFFFAOYSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
[O-]c(c(Br)c(c(C(c(cccc1)c1C(O)=O)=C1C=C(C2=O)Br)c3)OC1=C2Br)c3Br
|
| Total Surface Area |
310,47
|
| Relative PSA |
0,2044
|
| TPSA |
86,66
|
| cLogS |
-7,298
|
| MW |
646,887
|
| cLogP |
3,9229
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-8,0695
|
| DrugScore |
5,24416053959082E-02
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,7625
|
| 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 |
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 |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
-0,0619
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0516
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
4,2144
|
| Carcinogenicity (Three-class) |
Non-required
|
