Inhibitor information
- Natural Products
- NACP100082
- Molecular Formula
- C19H16O3
- Molecular Weight
- 292.109944372 g/mol
- Structure
-
- IUPAC Name
- 1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
- InChI
- InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H
- InChI Key
- PALMCMYYFAHUGA-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2
- CAS
- 470466-05-8
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- SubClass
- Linear diarylheptanoids
- Source
- CNP0212240
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 | LogP | 3.733 |
| LogS | -5.544 | LogD | 3.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.228 | Pgp substrate | 0.006 |
| HIA | 0.964 | F20 % | 0.349 |
| F30 % | 0.122 | Caco-2 | -5.028 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 37.812 |
| VD | 1.15 | Fu | 0.98 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.513 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.36 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.477 | CYP2E1 substrate | 0.302 |
| CYP3A4 inhibitor | 0.243 | CYP3A4 substrate | 0.162 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.896 | CL | 11.132 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.169 |
| Mutagenicity | 0.083 | Rat Oral Acute Toxicity | 0.274 |
| FDAMDD | 0.851 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.593 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.644 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.573 | IGC50 | 6.374 |
| LC50FM | 7.403 | LC50DM | 5.062 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.268 | NR-AR-LBD | 0.822 |
| NR-AhR | 0.829 | NR-Aromatase | 0.813 |
| NR-ER | 0.955 | NR-ER-LBD | 0.966 |
| NR-PPAR-gamma | 0.962 | SR-ARE | 0.967 |
| SR-ATAD5 | 0.849 | SR-HSE | 0.973 |
| SR-MMP | 0.989 | SR-p53 | 0.963 |