Compound information
- Natural Products
- ZC193811
- Molecular Formula
- C11H13NO2
- Molecular Weight
- 191.094628656 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-N-phenyl-pentanamide
- InChI
- InChI=1S/C11H13NO2/c1-2-10(13)8-11(14)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)
- InChI Key
- HGXLVMRQQYHNGJ-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)Nc1ccccc1
- Source
- ZINC000039617006
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 | 1.232 |
| LogS | -1.768 | LogD | 0.864 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.963 | Pgp substrate | 0.01 |
| HIA | 0.957 | F20 % | 0.99 |
| F30 % | 0.574 | Caco-2 | -4.646 |
| MDCK | -5.375 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 40.781 |
| VD | 0.524 | Fu | 0.013 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.376 | CYP1A2 substrate | 0.517 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.2 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.157 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.332 | CYP2E1 substrate | 0.324 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.534 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.892 | CL | 11.324 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.547 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.049 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.831 | Respiratory Toxicity | 0.104 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.327 | IGC50 | 2.721 |
| LC50FM | 3.299 | LC50DM | 3.54 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.323 | NR-Aromatase | 0.047 |
| NR-ER | 0.501 | NR-ER-LBD | 0.244 |
| NR-PPAR-gamma | 0.67 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.079 |
| SR-MMP | 0.03 | SR-p53 | 0.044 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.