Compound information
- Natural Products
- ZC166591
- Molecular Formula
- C10H10N2O
- Molecular Weight
- 174.07931294 g/mol
- Structure
-
- IUPAC Name
- 2-cyano-N-(p-tolyl)acetamide
- InChI
- InChI=1S/C10H10N2O/c1-8-2-4-9(5-3-8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
- InChI Key
- QJUSLYUHZWAKLF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CC#N)cc1
- Source
- ZINC000000064963
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | 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 | 1.284 |
| LogS | -2.54 | LogD | 1.421 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.966 | Pgp substrate | 0.985 |
| HIA | 0.959 | F20 % | 0.984 |
| F30 % | 0.936 | Caco-2 | -4.661 |
| MDCK | -4.863 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 77.786 |
| VD | 0.614 | Fu | 0.373 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.481 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.853 | CYP2C9 inhibitor | 0.106 |
| CYP2C9 substrate | 0.851 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.764 | CYP2E1 substrate | 0.579 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.661 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.603 | CL | 10.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.173 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.231 | Rat Oral Acute Toxicity | 0.374 |
| FDAMDD | 0.293 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.093 | Eye Corrosion | 0.903 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.042 | IGC50 | 2.149 |
| LC50FM | 3.187 | LC50DM | 3.881 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.8 | NR-Aromatase | 0.039 |
| NR-ER | 0.271 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.444 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.515 | SR-HSE | 0.083 |
| SR-MMP | 0.013 | SR-p53 | 0.242 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.