| PUBCHEM ID |
71587430
|
| UNII |
7YU451KK1E
|
| Preferred Term |
3-ETHYL-4-(2-CHLOROPHENYL)-2-(HYDROXYMETHYL)-6-METHYL-3,5-PYRIDINEDICARBOXYLIC ACID 5-METHYL ESTER
|
| CAS |
114011-50-6
|
| INCHIKEY |
NOAITXCJUZWNGE-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOC(c1c(-c(cccc2)c2Cl)c(C(OC)=O)c(C)nc1CO)=O
|
| Total Surface Area |
273,35
|
| Relative PSA |
0,25663
|
| TPSA |
85,72
|
| cLogS |
-4,501
|
| MW |
363,796
|
| cLogP |
3,0108
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-6,9973
|
| DrugScore |
0,350366934499373
|
| 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 |
0,7587
|
| 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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
1,1193
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9697
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2375
|
| Carcinogenicity (Three-class) |
Non-required
|
