Compound information
- Natural Products
- ZC723468
- Molecular Formula
- C11H12N2O
- Molecular Weight
- 188.094963004 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(3,4-dimethylphenyl)acetamide
- InChI
- InChI=1S/C11H12N2O/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
- InChI Key
- IOVXWSZVPOVPHF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CC#N)cc1C
- Source
- ZINC000003226867
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 1.823 |
| LogS | -2.953 | LogD | 2.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.843 | Pgp substrate | 0.991 |
| HIA | 0.958 | F20 % | 0.951 |
| F30 % | 0.957 | Caco-2 | -4.769 |
| MDCK | -5.109 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 86.194 |
| VD | 0.688 | Fu | 0.653 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.351 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.081 |
| CYP2C9 substrate | 0.955 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.756 | CYP2E1 substrate | 0.786 |
| CYP3A4 inhibitor | 0.149 | CYP3A4 substrate | 0.791 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.581 | CL | 11.559 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.113 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.407 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.318 | Eye Corrosion | 0.915 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.12 | IGC50 | 2.466 |
| LC50FM | 3.357 | LC50DM | 4.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.86 | NR-Aromatase | 0.036 |
| NR-ER | 0.257 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.351 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.534 | SR-HSE | 0.092 |
| SR-MMP | 0.014 | SR-p53 | 0.164 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.