Compound information
- Natural Products
- ZC190552
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- 4-oxo-N-phenyl-pentanamide
- InChI
- InChI=1S/C11H13NO2/c1-9(13)7-8-11(14)12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
- InChI Key
- WQHISVSCPPPQMY-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(=O)Nc1ccccc1
- Source
- ZINC000019801693
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 0.736 |
| LogS | -1.596 | LogD | 1.033 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.012 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.342 | Caco-2 | -4.65 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 49.092 |
| VD | 0.612 | Fu | 0.309 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.828 | CYP1A2 substrate | 0.437 |
| CYP2A6 substrate | 0.303 | CYP2B6 substrate | 0.432 |
| CYP2C19 inhibitor | 0.157 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.692 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.151 | CYP2E1 substrate | 0.333 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.152 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.817 | CL | 8.85 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.757 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.082 | Skin Sensitization | 0.083 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.884 | Respiratory Toxicity | 0.049 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.051 | IGC50 | 2.183 |
| LC50FM | 3.102 | LC50DM | 3.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.051 | NR-Aromatase | 0.047 |
| NR-ER | 0.457 | NR-ER-LBD | 0.244 |
| NR-PPAR-gamma | 0.435 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.072 |
| SR-MMP | 0.014 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.