| PUBCHEM ID |
71587912
|
| UNII |
0057VRD75N
|
| Preferred Term |
ZINC PICRATE NONAHYDRATE
|
| CAS |
1041319-67-8
|
| INCHIKEY |
SQJSSHPWISSGPL-UHFFFAOYSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
[O-]c(c([NH+]([O-])O)cc([NH+]([O-])O)c1)c1[NH+]([O-])O
|
| Total Surface Area |
191,73
|
| Relative PSA |
0,75872
|
| TPSA |
148,28
|
| cLogS |
-3,228
|
| MW |
234,144
|
| cLogP |
-2,0599
|
| H-Acceptors |
10
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
-5,0465
|
| DrugScore |
0,457219573549448
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1218
|
| 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 |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7133
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9317
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,1533
|
| Carcinogenicity (Three-class) |
Non-required
|
