Compound information
- Natural Products
- NACP101926
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.1412445 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxy-3-methoxy-phenyl)oct-4-en-3-one
- InChI
- InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3
- InChI Key
- PHHDVGGCTAPBHF-UHFFFAOYSA-N
- SMILES
- O=C(C=CCCC)CCC1=CC=C(O)C(OC)=C1
- CAS
- 211176-76-0
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0118085
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 2.89 |
| LogS | -2.806 | LogD | 3.079 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.241 | Pgp substrate | 0.012 |
| HIA | 0.96 | F20 % | 0.967 |
| F30 % | 0.462 | Caco-2 | -4.57 |
| MDCK | -4.762 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 93.408 |
| VD | 0.801 | Fu | 1.284 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.77 | CYP1A2 substrate | 0.468 |
| CYP2A6 substrate | 0.327 | CYP2B6 substrate | 0.462 |
| CYP2C19 inhibitor | 0.835 | CYP2C19 substrate | 0.624 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.473 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.169 | CYP2E1 substrate | 0.354 |
| CYP3A4 inhibitor | 0.303 | CYP3A4 substrate | 0.042 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.94 | CL | 13.289 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.425 | Hepatotoxicity | 0.657 |
| Mutagenicity | 0.865 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.406 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.063 | Eye Corrosion | 0.069 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.705 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.896 | IGC50 | 4.497 |
| LC50FM | 5.351 | LC50DM | 5.766 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.084 | NR-Aromatase | 0.045 |
| NR-ER | 0.502 | NR-ER-LBD | 0.491 |
| NR-PPAR-gamma | 0.629 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.564 | SR-HSE | 0.529 |
| SR-MMP | 0.05 | SR-p53 | 0.245 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.