Compound information
- Natural Products
- ZC166777
- Molecular Formula
- C10H10N2O2
- Molecular Weight
- 190.07422756 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(4-methoxyphenyl)acetamide
- InChI
- InChI=1S/C10H10N2O2/c1-14-9-4-2-8(3-5-9)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
- InChI Key
- VFDUTASVNHKUJM-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CC#N)cc1
- Source
- ZINC000003883649
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.12 Å2 | LogP | 0.968 |
| LogS | -2.199 | LogD | 1.066 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.723 | Pgp substrate | 0.967 |
| HIA | 0.953 | F20 % | 0.898 |
| F30 % | 0.615 | Caco-2 | -4.724 |
| MDCK | -5.011 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 73.924 |
| VD | 0.778 | Fu | 0.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.491 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.947 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.838 | CYP2E1 substrate | 0.636 |
| CYP3A4 inhibitor | 0.083 | CYP3A4 substrate | 0.49 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.714 | CL | 10.649 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.128 |
| FDAMDD | 0.361 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.065 | Eye Corrosion | 0.383 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.146 | IGC50 | 2.217 |
| LC50FM | 3.088 | LC50DM | 3.88 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.828 | NR-Aromatase | 0.04 |
| NR-ER | 0.369 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.364 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.088 |
| SR-MMP | 0.013 | SR-p53 | 0.45 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.