Compound information
- Natural Products
- NACP127464
- Molecular Formula
- C11H13NO3
- Molecular Weight
- 207.089543276 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H,12,14)
- InChI Key
- SWAJJKROCOJICG-UHFFFAOYSA-N
- SMILES
- O=C(NC1=CC=C(OC)C=C1)CC(=O)C
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0468010
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 0.848 |
| LogS | -1.875 | LogD | 0.898 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.023 |
| HIA | 0.959 | F20 % | 0.99 |
| F30 % | 0.86 | Caco-2 | -4.67 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 65.033 |
| VD | 0.621 | Fu | 0.364 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.536 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.535 |
| CYP2C19 inhibitor | 0.25 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.047 |
| CYP2C9 substrate | 0.985 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.729 | CYP2E1 substrate | 0.507 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.2 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 12.979 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.912 |
| Mutagenicity | 0.133 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.114 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.54 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.834 | Respiratory Toxicity | 0.109 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.154 | IGC50 | 2.223 |
| LC50FM | 3.517 | LC50DM | 3.476 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.154 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.712 | NR-Aromatase | 0.044 |
| NR-ER | 0.546 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.453 | SR-ARE | 0.052 |
| SR-ATAD5 | 0.535 | SR-HSE | 0.074 |
| SR-MMP | 0.025 | SR-p53 | 0.048 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.