Compound information
- Natural Products
- NACP132212
- Molecular Formula
- C19H26O5
- Molecular Weight
- 334.178023932 g/mol
- Structure
-
- IUPAC Name
- 1-[4-hydroxy-3-(hydroxymethoxy)phenyl]dodec-1-ene-3,5-dione
- InChI
- InChI=1S/C19H26O5/c1-2-3-4-5-6-7-16(21)13-17(22)10-8-15-9-11-18(23)19(12-15)24-14-20/h8-12,20,23H,2-7,13-14H2,1H3
- InChI Key
- UGXUJBGSTWIOGL-UHFFFAOYSA-N
- SMILES
- O=C(C=CC1=CC=C(O)C(OCO)=C1)CC(=O)CCCCCCC
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- SubClass
- Hydroxycinnamic acids and derivatives
- Source
- CNP0403819
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 12 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.83 Å2 | LogP | 3.497 |
| LogS | -4.965 | LogD | 3.073 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.854 | Pgp substrate | 0.001 |
| HIA | 0.964 | F20 % | 0.832 |
| F30 % | 0.471 | Caco-2 | -4.823 |
| MDCK | -4.63 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.929 | PPB | 36.049 |
| VD | 0.813 | Fu | 0.964 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.382 | CYP1A2 substrate | 0.522 |
| CYP2A6 substrate | 0.375 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.622 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.254 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.147 | CYP2E1 substrate | 0.208 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.341 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.965 | CL | 14.741 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.081 | Hepatotoxicity | 0.291 |
| Mutagenicity | 0.427 | Rat Oral Acute Toxicity | 0.196 |
| FDAMDD | 0.403 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.266 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.919 | Respiratory Toxicity | 0.799 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.58 | IGC50 | 5.375 |
| LC50FM | 5.509 | LC50DM | 4.709 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.608 |
| NR-AhR | 0.292 | NR-Aromatase | 0.275 |
| NR-ER | 0.668 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.268 |
| SR-ATAD5 | 0.7 | SR-HSE | 0.734 |
| SR-MMP | 0.684 | SR-p53 | 0.558 |
Similar covalent drugs
No similar covalent drugs found for this compound.