Compound information
- Natural Products
- ZC171314
- Molecular Formula
- C10H6N2O
- Molecular Weight
- 170.048012812 g/mol
- Structure
-
- IUPAC Name
- 4-(2-cyanoacetyl)benzonitrile
- InChI
- InChI=1S/C10H6N2O/c11-6-5-10(13)9-3-1-8(7-12)2-4-9/h1-4H,5H2
- InChI Key
- HFABIHFBLNTOOW-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1ccc(C#N)cc1
- Source
- ZINC000012957398
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 1.028 |
| LogS | -2.58 | LogD | 0.96 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.162 |
| HIA | 0.959 | F20 % | 0.983 |
| F30 % | 0.962 | Caco-2 | -4.337 |
| MDCK | -4.79 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 55.477 |
| VD | 0.391 | Fu | 0.333 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.622 |
| CYP2C19 inhibitor | 0.189 | CYP2C19 substrate | 0.772 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.2 | CYP2E1 substrate | 0.332 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.356 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.795 | CL | 8.449 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.672 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.543 |
| FDAMDD | 0.779 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.259 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.417 | IGC50 | 2.869 |
| LC50FM | 4.109 | LC50DM | 3.859 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.435 |
| NR-AhR | 0.009 | NR-Aromatase | 0.029 |
| NR-ER | 0.247 | NR-ER-LBD | 0.494 |
| NR-PPAR-gamma | 0.362 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.643 | SR-HSE | 0.078 |
| SR-MMP | 0.007 | SR-p53 | 0.384 |
Similar covalent drugs
No similar covalent drugs found for this compound.