| PUBCHEM ID |
119025713
|
| UNII |
3V2UI684YS
|
| Preferred Term |
4-BROMOPINSELIN
|
| CAS |
101023-72-7
|
| INCHIKEY |
HOJNNGKFUVBUTP-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc(cc1O)cc(Oc(c2c(C(OC)=O)c(O)c3)c3Br)c1C2=O
|
| Total Surface Area |
230,87
|
| Relative PSA |
0,31308
|
| TPSA |
93,06
|
| cLogS |
-5,654
|
| MW |
379,161
|
| cLogP |
3,6573
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-5,0021
|
| DrugScore |
0,105227283885787
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,8361
|
| P-glycoprotein Substrate |
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 |
0,1143
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,6952
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,5392
|
| Carcinogenicity (Three-class) |
Danger
|
