Compound information
- Natural Products
- ZC267335
- Molecular Formula
- C14H11NO3
- Molecular Weight
- 241.073893212 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)phenyl]acetamide
- InChI
- InChI=1S/C14H11NO3/c1-9(16)15-11-4-2-10(3-5-11)13-8-12(17)6-7-14(13)18/h2-8H,1H3,(H,15,16)
- InChI Key
- LJBIXBCAAKKUBP-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1ccc(C2=CC(=O)C=CC2=O)cc1
- Source
- ZINC000000536788
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.24 Å2 | LogP | 1.457 |
| LogS | -2.596 | LogD | 1.491 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.911 | Pgp substrate | 0.033 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.87 | Caco-2 | -4.921 |
| MDCK | -4.393 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 78.386 |
| VD | 0.723 | Fu | 1.116 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.581 | CYP1A2 substrate | 0.567 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.521 |
| CYP2C19 inhibitor | 0.246 | CYP2C19 substrate | 0.683 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.087 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.047 |
| CYP2D6 substrate | 0.318 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.212 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 1.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.183 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.169 | Rat Oral Acute Toxicity | 0.659 |
| FDAMDD | 0.832 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.654 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.935 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.346 | IGC50 | 4.319 |
| LC50FM | 5.97 | LC50DM | 5.594 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.478 |
| NR-AhR | 0.158 | NR-Aromatase | 0.356 |
| NR-ER | 0.542 | NR-ER-LBD | 0.516 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.936 |
| SR-ATAD5 | 0.671 | SR-HSE | 0.792 |
| SR-MMP | 0.968 | SR-p53 | 0.875 |
Similar covalent drugs
No similar covalent drugs found for this compound.