| PUBCHEM ID |
58780151
|
| UNII |
VDX98QW19I
|
| Preferred Term |
ZINPYR-1
|
| CAS |
288574-78-7
|
| INCHIKEY |
QZKKSPLNXQJQRQ-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Oc1c(CN(Cc2ncccc2)Cc2ncccc2)c(Oc(c(C2(c3c4cccc3)OC4=O)c3)c(CN(Cc4ncccc4)Cc4ncccc4)c(O)c3Cl)c2cc1Cl
|
| Total Surface Area |
594,72
|
| Relative PSA |
0,18533
|
| TPSA |
134,03
|
| cLogS |
-6,979
|
| MW |
823,735
|
| cLogP |
6,0711
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
3
|
| Druglikeness |
1,8577
|
| DrugScore |
3,61542449544575E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,8147
|
| 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 |
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 |
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 |
0,9378
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7477
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5725
|
| Carcinogenicity (Three-class) |
Non-required
|
