Compound information
- Natural Products
- NACP98984
- Molecular Formula
- C19H18O
- Molecular Weight
- 262.135765196 g/mol
- Structure
-
- IUPAC Name
- 1,7-diphenylhepta-4,6-dien-3-one
- InChI
- InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2
- InChI Key
- OWMJDOUOHDOUFG-UHFFFAOYSA-N
- SMILES
- O=C(C=CC=CC=1C=CC=CC1)CCC=2C=CC=CC2
- CAS
- 33457-62-4
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Diarylheptanoids
- SubClass
- Linear diarylheptanoids
- Source
- CNP0174637
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.504 |
| LogS | -5.161 | LogD | 3.958 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.987 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.976 |
| F30 % | 0.175 | Caco-2 | -4.686 |
| MDCK | -4.381 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.994 | PPB | 58.921 |
| VD | 0.835 | Fu | 1.58 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.641 |
| CYP2A6 substrate | 0.425 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.738 | CYP2C19 substrate | 0.666 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.389 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.399 |
| CYP2D6 substrate | 0.49 | CYP2E1 substrate | 0.274 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.263 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.589 | CL | 7.877 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.565 |
| Mutagenicity | 0.081 | Rat Oral Acute Toxicity | 0.093 |
| FDAMDD | 0.821 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.234 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.76 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.469 | IGC50 | 5.518 |
| LC50FM | 6.474 | LC50DM | 5.567 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.492 |
| NR-AhR | 0.041 | NR-Aromatase | 0.22 |
| NR-ER | 0.665 | NR-ER-LBD | 0.543 |
| NR-PPAR-gamma | 0.895 | SR-ARE | 0.935 |
| SR-ATAD5 | 0.742 | SR-HSE | 0.902 |
| SR-MMP | 0.198 | SR-p53 | 0.792 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.