Compound information
- Natural Products
- ZC1652796
- Molecular Formula
- C18H14O2
- Molecular Weight
- 262.099379688 g/mol
- Structure
-
- IUPAC Name
- 1,4-bis(p-tolyl)but-2-yne-1,4-dione
- InChI
- InChI=1S/C18H14O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-10H,1-2H3
- InChI Key
- QPDGWNKXDSZFTG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C(=O)C#CC(=O)c2ccc(C)cc2)cc1
- Source
- ZINC000002390813
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 4.369 |
| LogS | -5.132 | LogD | 3.433 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.141 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.765 | Caco-2 | -4.429 |
| MDCK | -4.397 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.076 | PPB | 98.708 |
| VD | 0.995 | Fu | 2.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.938 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.741 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.654 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.976 |
| CYP2C9 substrate | 0.513 | CYP2D6 inhibitor | 0.097 |
| CYP2D6 substrate | 0.882 | CYP2E1 substrate | 0.539 |
| CYP3A4 inhibitor | 0.222 | CYP3A4 substrate | 0.788 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.734 | CL | 8.517 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.596 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.357 | Skin Sensitization | 0.908 |
| Carcinogenicity | 0.923 | Eye Corrosion | 0.503 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.787 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.692 | IGC50 | 5.92 |
| LC50FM | 6.186 | LC50DM | 6.158 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.347 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.149 | NR-Aromatase | 0.169 |
| NR-ER | 0.765 | NR-ER-LBD | 0.683 |
| NR-PPAR-gamma | 0.589 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.118 |
| SR-MMP | 0.583 | SR-p53 | 0.607 |
Similar covalent drugs
No similar covalent drugs found for this compound.