| PUBCHEM ID |
119058019
|
| UNII |
JRR4L05Y5Y
|
| Preferred Term |
PIMONIDAZOLE HYDROCHLORIDE, (S)-
|
| CAS |
197861-14-6
|
| INCHIKEY |
SKUVJFHTKRTQQZ-PPHPATTJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
[O-][N@@H+](c1nccn1C[C@@H](CN1CCCCC1)O)O
|
| Total Surface Area |
210,17
|
| Relative PSA |
0,37217
|
| TPSA |
83,03
|
| cLogS |
-0,956
|
| MW |
256,305
|
| cLogP |
-1,2583
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-0,17766
|
| DrugScore |
0,562018420256758
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
1,1922
|
| P-glycoprotein Substrate |
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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,7641
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4754
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4509
|
| Carcinogenicity (Three-class) |
Warning
|
