Compound information
- Natural Products
- ZC179969
- Molecular Formula
- C10H11NO2
- Molecular Weight
- 177.078978592 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-N-phenyl-butanamide
- InChI
- InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
- InChI Key
- DYRDKSSFIWVSNM-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ccccc1
- Source
- ZINC000003594588
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 0.81 |
| LogS | -1.68 | LogD | 0.726 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.011 |
| HIA | 0.957 | F20 % | 0.99 |
| F30 % | 0.874 | Caco-2 | -4.68 |
| MDCK | -5.363 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 53.106 |
| VD | 0.49 | Fu | 0.305 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.745 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.159 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.335 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.351 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.19 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.787 | CL | 10.454 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.043 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.083 | Eye Corrosion | 0.069 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.095 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.091 | IGC50 | 2.588 |
| LC50FM | 3.455 | LC50DM | 3.456 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.102 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.146 | NR-Aromatase | 0.048 |
| NR-ER | 0.368 | NR-ER-LBD | 0.249 |
| NR-PPAR-gamma | 0.42 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.068 |
| SR-MMP | 0.018 | SR-p53 | 0.017 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.