Compound information
- Natural Products
- ZC171076
- Molecular Formula
- C10H6N2O
- Molecular Weight
- 170.048012812 g/mol
- Structure
-
- IUPAC Name
- 3-(2-cyanoacetyl)benzonitrile
- InChI
- InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2
- InChI Key
- CWULKMSXLFIFKW-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)c1cccc(C#N)c1
- Source
- ZINC000039956887
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 | 0.966 |
| LogS | -2.507 | LogD | 0.995 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.16 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.948 | Caco-2 | -4.343 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 58.455 |
| VD | 0.442 | Fu | 0.394 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.812 | CYP2B6 substrate | 0.801 |
| CYP2C19 inhibitor | 0.358 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.215 | CYP2E1 substrate | 0.604 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.347 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.855 | CL | 8.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.626 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.528 |
| FDAMDD | 0.787 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.181 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.384 | IGC50 | 2.936 |
| LC50FM | 4.071 | LC50DM | 4.37 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.392 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.007 | NR-Aromatase | 0.032 |
| NR-ER | 0.215 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.289 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.599 | SR-HSE | 0.068 |
| SR-MMP | 0.006 | SR-p53 | 0.224 |
Similar covalent drugs
No similar covalent drugs found for this compound.