| PUBCHEM ID |
91668156
|
| UNII |
413B0ZXE2V
|
| Preferred Term |
5-((2-HYDROXY-2-METHYLPROPOXY)CARBONYL)-2-(HYDROXYMETHYL)-6-METHYL-4-(2-NITROPHENYL)NICOTINIC ACID
|
| CAS |
117173-16-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(COC(c1c(-c(cccc2)c2[N@@H+]([O-])O)c(C(O)=O)c(CO)nc1C)=O)O
|
| Total Surface Area |
308,02
|
| Relative PSA |
0,42231
|
| TPSA |
158,69
|
| cLogS |
-4,253
|
| MW |
406,39
|
| cLogP |
1,1915
|
| H-Acceptors |
10
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-5,2967
|
| DrugScore |
0,36596350303252
|
| 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 |
0,4839
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
1,1456
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8806
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6696
|
| Carcinogenicity (Three-class) |
Non-required
|
