Compound information
- Natural Products
- NACP106753
- Molecular Formula
- C15H10O3
- Molecular Weight
- 238.06299418 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(4-hydroxyphenyl)prop-2-yn-1-one
- InChI
- InChI=1S/C15H10O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-2,4-9,16-17H
- InChI Key
- PYTBOJXUAJEHLW-UHFFFAOYSA-N
- SMILES
- O=C(C#CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Linear 1,3-diarylpropanoids
- SubClass
- NaN
- Source
- CNP0236558
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 3.112 |
| LogS | -3.414 | LogD | 3.47 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.676 |
| F30 % | 0.252 | Caco-2 | -4.841 |
| MDCK | -5.118 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 73.511 |
| VD | 1.114 | Fu | 1.413 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.634 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.338 | CYP2C19 substrate | 0.623 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.872 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.127 |
| CYP2D6 substrate | 0.296 | CYP2E1 substrate | 0.664 |
| CYP3A4 inhibitor | 0.3 | CYP3A4 substrate | 0.248 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.978 | CL | 14.779 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.062 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.34 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.548 | Eye Corrosion | 0.677 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.925 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.961 | IGC50 | 5.889 |
| LC50FM | 5.352 | LC50DM | 5.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.64 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.684 | NR-Aromatase | 0.322 |
| NR-ER | 0.978 | NR-ER-LBD | 0.954 |
| NR-PPAR-gamma | 0.769 | SR-ARE | 0.968 |
| SR-ATAD5 | 0.778 | SR-HSE | 0.639 |
| SR-MMP | 0.985 | SR-p53 | 0.903 |
Similar covalent drugs
No similar covalent drugs found for this compound.