Compound information
- Natural Products
- NACP105769
- Molecular Formula
- C11H12O3
- Molecular Weight
- 192.078644244 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)butane-1,3-dione
- InChI
- InChI=1S/C11H12O3/c1-8(12)7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
- InChI Key
- PVCFQGTUBKQIMH-UHFFFAOYSA-N
- SMILES
- O=C(C1=CC=C(OC)C=C1)CC(=O)C
- CAS
- 150444-56-7
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0186353
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.199 |
| LogS | -2.444 | LogD | 1.146 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.007 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.957 | Caco-2 | -4.457 |
| MDCK | -4.515 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 62.212 |
| VD | 0.727 | Fu | 0.415 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.449 |
| CYP2A6 substrate | 0.63 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.283 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.289 |
| CYP2C9 substrate | 0.85 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.58 | CYP2E1 substrate | 0.313 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.038 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.878 | CL | 9.895 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.599 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.161 |
| FDAMDD | 0.097 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.619 | Eye Corrosion | 0.307 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.23 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.245 | IGC50 | 3.417 |
| LC50FM | 4.53 | LC50DM | 3.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.066 | NR-Aromatase | 0.035 |
| NR-ER | 0.595 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.079 |
| SR-ATAD5 | 0.57 | SR-HSE | 0.057 |
| SR-MMP | 0.019 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.