Compound information
- Natural Products
- NACP163988
- Molecular Formula
- C14H16O4
- Molecular Weight
- 248.104858992 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)hept-1-ene-3,5-dione
- InChI
- InChI=1S/C14H16O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h4-8,17H,3,9H2,1-2H3
- InChI Key
- YSLKZSXJKBKPMF-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)CC
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0436313
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.6 Å2 | LogP | 1.728 |
| LogS | -3.299 | LogD | 1.86 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.487 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.71 | Caco-2 | -4.729 |
| MDCK | -4.826 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.879 | PPB | 55.631 |
| VD | 0.697 | Fu | 0.407 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.622 | CYP1A2 substrate | 0.516 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.092 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.047 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.214 | CYP2E1 substrate | 0.173 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.091 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.976 | CL | 15.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.553 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.187 |
| FDAMDD | 0.303 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.67 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.883 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.642 | IGC50 | 5.111 |
| LC50FM | 5.212 | LC50DM | 4.333 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.224 | NR-AR-LBD | 0.75 |
| NR-AhR | 0.535 | NR-Aromatase | 0.061 |
| NR-ER | 0.659 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.855 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.698 | SR-HSE | 0.733 |
| SR-MMP | 0.209 | SR-p53 | 0.246 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.