Compound information
- Natural Products
- NACP10316
- Molecular Formula
- C16H10O2
- Molecular Weight
- 234.06807956 g/mol
- Structure
-
- IUPAC Name
- 1,4-diphenylbut-2-yne-1,4-dione
- InChI
- InChI=1S/C16H10O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H
- InChI Key
- BLCJVQFFSUNDMV-UHFFFAOYSA-N
- SMILES
- O=C(C#CC(=O)C=1C=CC=CC1)C=2C=CC=CC2
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0102829
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | 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 | 3.257 |
| LogS | -3.863 | LogD | 3.261 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.151 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.453 | Caco-2 | -4.406 |
| MDCK | -4.373 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.069 | PPB | 91.14 |
| VD | 0.849 | Fu | 2.014 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.814 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.548 | CYP2C9 inhibitor | 0.978 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.09 |
| CYP2D6 substrate | 0.215 | CYP2E1 substrate | 0.821 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.778 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.936 | CL | 8.889 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.155 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.242 | Rat Oral Acute Toxicity | 0.55 |
| FDAMDD | 0.716 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.865 | Eye Corrosion | 0.314 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.366 | IGC50 | 5.005 |
| LC50FM | 5.818 | LC50DM | 6.294 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.077 | NR-Aromatase | 0.132 |
| NR-ER | 0.802 | NR-ER-LBD | 0.615 |
| NR-PPAR-gamma | 0.484 | SR-ARE | 0.953 |
| SR-ATAD5 | 0.734 | SR-HSE | 0.168 |
| SR-MMP | 0.719 | SR-p53 | 0.505 |
Similar covalent drugs
No similar covalent drugs found for this compound.