Compound information
- Natural Products
- ZC1084316
- Molecular Formula
- C13H17NO2
- Molecular Weight
- 219.125928784 g/mol
- Structure
-
- IUPAC Name
- 4,4-dimethyl-3-oxo-N-phenyl-pentanamide
- InChI
- InChI=1S/C13H17NO2/c1-13(2,3)11(15)9-12(16)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
- InChI Key
- XVEPKNMOJLPFCN-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)CC(=O)Nc1ccccc1
- Source
- ZINC000000363057
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 1.902 |
| LogS | -2.749 | LogD | 2.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.909 |
| HIA | 0.957 | F20 % | 0.984 |
| F30 % | 0.876 | Caco-2 | -4.722 |
| MDCK | -5.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 54.864 |
| VD | 1.13 | Fu | 0.358 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.876 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.442 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.145 |
| CYP2C9 substrate | 0.882 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.378 | CYP2E1 substrate | 0.655 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.864 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 10.747 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.183 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.119 | Eye Corrosion | 0.836 |
| Eye Irritation | 0.882 | Respiratory Toxicity | 0.344 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.105 | IGC50 | 2.867 |
| LC50FM | 3.938 | LC50DM | 4.154 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.259 | NR-Aromatase | 0.045 |
| NR-ER | 0.534 | NR-ER-LBD | 0.415 |
| NR-PPAR-gamma | 0.594 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.381 | SR-HSE | 0.11 |
| SR-MMP | 0.743 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.