Compound information
- Natural Products
- ZC261826
- Molecular Formula
- C12H10N2O2
- Molecular Weight
- 214.07422756 g/mol
- Structure
-
- IUPAC Name
- 2-[2-(4-methoxyphenyl)-2-oxo-ethyl]propanedinitrile
- InChI
- InChI=1S/C12H10N2O2/c1-16-11-4-2-10(3-5-11)12(15)6-9(7-13)8-14/h2-5,9H,6H2,1H3
- InChI Key
- XJCORKKNFKREHK-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(C#N)C#N)cc1
- Source
- ZINC000049815580
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 73.88 Å2 | LogP | 2.866 |
| LogS | -3.024 | LogD | 1.597 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.004 |
| HIA | 0.972 | F20 % | 0.986 |
| F30 % | 0.015 | Caco-2 | -4.279 |
| MDCK | -4.637 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.848 | PPB | 64.755 |
| VD | 0.473 | Fu | 0.509 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.479 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.469 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.927 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.458 | CYP2E1 substrate | 0.397 |
| CYP3A4 inhibitor | 0.488 | CYP3A4 substrate | 0.86 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.766 | CL | 8.339 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.118 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.94 |
| FDAMDD | 0.952 | Skin Sensitization | 0.741 |
| Carcinogenicity | 0.161 | Eye Corrosion | 0.311 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.998 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.709 | IGC50 | 3.047 |
| LC50FM | 6.775 | LC50DM | 7.365 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.016 | NR-Aromatase | 0.02 |
| NR-ER | 0.221 | NR-ER-LBD | 0.461 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.69 |
| SR-MMP | 0.013 | SR-p53 | 0.32 |
Similar covalent drugs
No similar covalent drugs found for this compound.