Compound information
- Natural Products
- ZC844989
- Molecular Formula
- C15H19NO4
- Molecular Weight
- 277.131408088 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4,6-dioxo-octanamide
- InChI
- InChI=1S/C15H19NO4/c1-3-12(17)10-13(18)6-9-15(19)16-11-4-7-14(20-2)8-5-11/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,16,19)
- InChI Key
- JGIARJJQBUKOTF-UHFFFAOYSA-N
- SMILES
- CCC(=O)CC(=O)CCC(=O)Nc1ccc(OC)cc1
- Source
- ZINC000005400241
Warheads
- Carbonyl
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.47 Å2 | LogP | 1.38 |
| LogS | -2.452 | LogD | 0.737 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.988 | Pgp substrate | 0.144 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.53 | Caco-2 | -4.751 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 29.803 |
| VD | 1.006 | Fu | 0.123 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.244 | CYP1A2 substrate | 0.457 |
| CYP2A6 substrate | 0.298 | CYP2B6 substrate | 0.562 |
| CYP2C19 inhibitor | 0.586 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.742 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.201 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.172 | CYP3A4 substrate | 0.205 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.953 | CL | 12.318 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.297 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.146 |
| FDAMDD | 0.314 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.296 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.281 | Respiratory Toxicity | 0.236 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.005 | IGC50 | 2.478 |
| LC50FM | 3.272 | LC50DM | 3.523 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.524 |
| NR-AhR | 0.339 | NR-Aromatase | 0.035 |
| NR-ER | 0.574 | NR-ER-LBD | 0.233 |
| NR-PPAR-gamma | 0.743 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.085 |
| SR-MMP | 0.033 | SR-p53 | 0.318 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.