Compound information
- Natural Products
- ZC182643
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-N-(p-tolyl)butanamide
- InChI
- InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
- InChI Key
- MJGLMEMIYDUEHA-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ccc(C)cc1
- Source
- ZINC000000226125
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 1.156 |
| LogS | -1.98 | LogD | 1.241 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.039 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.964 | Caco-2 | -4.628 |
| MDCK | -4.688 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 67.8 |
| VD | 0.678 | Fu | 0.319 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.678 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.586 | CYP2B6 substrate | 0.507 |
| CYP2C19 inhibitor | 0.269 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.122 |
| CYP2C9 substrate | 0.955 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.299 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.649 | CL | 12.052 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.127 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.297 | Eye Corrosion | 0.174 |
| Eye Irritation | 0.818 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.039 | IGC50 | 2.427 |
| LC50FM | 3.6 | LC50DM | 3.685 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.615 | NR-Aromatase | 0.046 |
| NR-ER | 0.378 | NR-ER-LBD | 0.25 |
| NR-PPAR-gamma | 0.503 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.399 | SR-HSE | 0.066 |
| SR-MMP | 0.03 | SR-p53 | 0.026 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.