Compound information
- Natural Products
- ZC1077852
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.07316494 g/mol
- Structure
-
- IUPAC Name
- 1,3-diphenylprop-2-yn-1-one
- InChI
- InChI=1S/C15H10O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H
- InChI Key
- YECVQOULKHBGEN-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1ccccc1)c1ccccc1
- Source
- ZINC000001493476
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.943 |
| LogS | -4.11 | LogD | 3.731 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.755 | Caco-2 | -4.597 |
| MDCK | -4.512 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.081 | PPB | 94.458 |
| VD | 0.893 | Fu | 1.736 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.722 |
| CYP2C8 substrate | 0.585 | CYP2C9 inhibitor | 0.922 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.236 | CYP2E1 substrate | 0.963 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.828 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.845 | CL | 10.645 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.643 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.386 | Eye Corrosion | 0.967 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.893 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.601 | IGC50 | 4.858 |
| LC50FM | 5.032 | LC50DM | 5.959 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.017 | NR-Aromatase | 0.112 |
| NR-ER | 0.802 | NR-ER-LBD | 0.539 |
| NR-PPAR-gamma | 0.395 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.17 |
| SR-MMP | 0.123 | SR-p53 | 0.196 |
Similar covalent drugs
No similar covalent drugs found for this compound.