Compound information
- Natural Products
- ZC772357
- Molecular Formula
- C12H15NO2
- Molecular Weight
- 205.11027872 g/mol
- Structure
-
- IUPAC Name
- 4-methyl-3-oxo-N-phenyl-pentanamide
- InChI
- InChI=1S/C12H15NO2/c1-9(2)11(14)8-12(15)13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
- InChI Key
- ADHRFDCBLJVNFO-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)CC(=O)Nc1ccccc1
- Source
- ZINC000002508337
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 1.803 |
| LogS | -1.931 | LogD | 1.273 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.089 |
| HIA | 0.956 | F20 % | 0.99 |
| F30 % | 0.944 | Caco-2 | -4.771 |
| MDCK | -5.317 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 52.757 |
| VD | 0.774 | Fu | 0.682 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.537 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.448 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.582 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.109 | CYP2E1 substrate | 0.399 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.825 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.88 | CL | 11.45 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.67 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.023 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.086 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.794 | Respiratory Toxicity | 0.014 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.168 | IGC50 | 2.557 |
| LC50FM | 3.699 | LC50DM | 3.695 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.235 | NR-Aromatase | 0.047 |
| NR-ER | 0.484 | NR-ER-LBD | 0.287 |
| NR-PPAR-gamma | 0.562 | SR-ARE | 0.024 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.076 |
| SR-MMP | 0.198 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.