Compound information
- Natural Products
- ZC2044604
- Molecular Formula
- C15H9ClO
- Molecular Weight
- 240.034192588 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-phenyl-prop-2-yn-1-one
- InChI
- InChI=1S/C15H9ClO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10H
- InChI Key
- ORAGQXBNCMMOIW-UHFFFAOYSA-N
- SMILES
- O=C(C#Cc1ccccc1)c1ccc(Cl)cc1
- Source
- ZINC000015780382
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.658 |
| LogS | -5.01 | LogD | 3.62 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.17 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.913 | Caco-2 | -4.732 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 97.236 |
| VD | 0.965 | Fu | 2.068 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.856 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.726 | CYP2C9 inhibitor | 0.959 |
| CYP2C9 substrate | 0.085 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.649 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.887 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.702 | CL | 10.257 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.246 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.793 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.553 | Eye Corrosion | 0.919 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.745 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.586 | IGC50 | 5.353 |
| LC50FM | 5.401 | LC50DM | 6.127 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.389 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.051 | NR-Aromatase | 0.291 |
| NR-ER | 0.772 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.553 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.2 |
| SR-MMP | 0.229 | SR-p53 | 0.607 |
Similar covalent drugs
No similar covalent drugs found for this compound.