Compound information
- Natural Products
- ZC261851
- Molecular Formula
- C11H12N2O3
- Molecular Weight
- 220.084792244 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(3,5-dimethoxyphenyl)acetamide
- InChI
- InChI=1S/C11H12N2O3/c1-15-9-5-8(6-10(7-9)16-2)13-11(14)3-4-12/h5-7H,3H2,1-2H3,(H,13,14)
- InChI Key
- VRSCQHORPYNADT-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CC#N)cc(OC)c1
- Source
- ZINC000019487255
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.35 Å2 | LogP | 1.348 |
| LogS | -2.509 | LogD | 1.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.562 | Pgp substrate | 0.56 |
| HIA | 0.962 | F20 % | 0.932 |
| F30 % | 0.695 | Caco-2 | -4.781 |
| MDCK | -5.16 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 88.182 |
| VD | 0.921 | Fu | 0.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.479 | CYP2B6 substrate | 0.533 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.719 | CYP2C9 inhibitor | 0.405 |
| CYP2C9 substrate | 0.004 | CYP2D6 inhibitor | 0.919 |
| CYP2D6 substrate | 0.748 | CYP2E1 substrate | 0.345 |
| CYP3A4 inhibitor | 0.962 | CYP3A4 substrate | 0.603 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.902 | CL | 9.757 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.753 | Skin Sensitization | 0.979 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.02 |
| Eye Irritation | 0.889 | Respiratory Toxicity | 0.849 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.766 | IGC50 | 1.635 |
| LC50FM | 2.881 | LC50DM | 3.781 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.706 | NR-Aromatase | 0.068 |
| NR-ER | 0.286 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.196 | SR-ARE | 0.1 |
| SR-ATAD5 | 0.659 | SR-HSE | 0.085 |
| SR-MMP | 0.008 | SR-p53 | 0.263 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.