Compound information
- Natural Products
- ZC167745
- Molecular Formula
- C11H9NO2
- Molecular Weight
- 187.063328528 g/mol
- Structure
-
- IUPAC Name
- 4-(3-oxobutanoyl)benzonitrile
- InChI
- InChI=1S/C11H9NO2/c1-8(13)6-11(14)10-4-2-9(7-12)3-5-10/h2-5H,6H2,1H3
- InChI Key
- XPPYFHIHQNTNHM-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(C#N)cc1
- Source
- ZINC000101835529
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 57.93 Å2 | LogP | 1.034 |
| LogS | -2.499 | LogD | 0.887 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.203 | Pgp substrate | 0.009 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.968 | Caco-2 | -4.422 |
| MDCK | -4.684 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 52.98 |
| VD | 0.691 | Fu | 0.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.838 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.181 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.255 |
| CYP2C9 substrate | 0.065 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.198 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.059 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.861 | CL | 8.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.231 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.553 |
| FDAMDD | 0.673 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.256 | Eye Corrosion | 0.964 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.112 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.504 | IGC50 | 3.365 |
| LC50FM | 4.377 | LC50DM | 3.114 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.3 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.007 | NR-Aromatase | 0.035 |
| NR-ER | 0.297 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.559 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.513 | SR-HSE | 0.051 |
| SR-MMP | 0.014 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.