Compound information
- Natural Products
- NACP18436
- Molecular Formula
- C23H24O6
- Molecular Weight
- 396.157288488 g/mol
- Structure
-
- IUPAC Name
- 1,9-bis(4-hydroxy-3-methoxy-phenyl)nona-2,7-diene-4,6-dione
- InChI
- InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3
- InChI Key
- COTOOGZUELSHJZ-UHFFFAOYSA-N
- SMILES
- O=C(C=CCC1=CC=C(O)C(OC)=C1)CC(=O)C=CCC2=CC=C(O)C(OC)=C2
- CAS
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0077131
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.06 Å2 | LogP | 2.439 |
| LogS | -5.969 | LogD | 3.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.038 |
| HIA | 0.978 | F20 % | 0.99 |
| F30 % | 0.578 | Caco-2 | -4.751 |
| MDCK | -4.98 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.433 | PPB | 91.663 |
| VD | 0.287 | Fu | 1.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.562 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.54 | CYP2B6 substrate | 0.547 |
| CYP2C19 inhibitor | 0.512 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.878 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.364 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.85 | CYP3A4 substrate | 0.322 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.978 | CL | 16.582 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.054 | Hepatotoxicity | 0.927 |
| Mutagenicity | 0.102 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.487 | Skin Sensitization | 0.093 |
| Carcinogenicity | 0.191 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.801 | Respiratory Toxicity | 0.429 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.85 | IGC50 | 5.796 |
| LC50FM | 6.671 | LC50DM | 6.625 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.292 | NR-AR-LBD | 0.808 |
| NR-AhR | 0.34 | NR-Aromatase | 0.475 |
| NR-ER | 0.609 | NR-ER-LBD | 0.668 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.757 | SR-HSE | 0.878 |
| SR-MMP | 0.847 | SR-p53 | 0.732 |
Similar covalent drugs
No similar covalent drugs found for this compound.