Compound information
- Natural Products
- ZC79086
- Molecular Formula
- C13H13N3O2
- Molecular Weight
- 243.100776656 g/mol
- Structure
-
- IUPAC Name
- N-[(3-methyl-4-oxo-phthalazin-1-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H13N3O2/c1-3-12(17)14-8-11-9-6-4-5-7-10(9)13(18)16(2)15-11/h3-7H,1,8H2,2H3,(H,14,17)
- InChI Key
- FAUHPKZVPVECOT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1nn(C)c(=O)c2ccccc12
- Source
- ZINC001875368266
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.99 Å2 | LogP | 0.853 |
| LogS | -2.501 | LogD | 1.084 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.407 | Pgp substrate | 0.851 |
| HIA | 0.962 | F20 % | 0.553 |
| F30 % | 0.298 | Caco-2 | -4.537 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.465 | PPB | 78.492 |
| VD | 0.824 | Fu | 0.713 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.719 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.637 |
| CYP2C19 inhibitor | 0.126 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.62 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.818 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.544 | CL | 4.64 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.422 |
| Mutagenicity | 0.485 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.412 | Skin Sensitization | 0.916 |
| Carcinogenicity | 0.248 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.136 | Respiratory Toxicity | 0.466 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.552 | IGC50 | 3.206 |
| LC50FM | 4.012 | LC50DM | 3.593 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.251 | NR-Aromatase | 0.029 |
| NR-ER | 0.21 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.608 | SR-ARE | 0.365 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.126 |
| SR-MMP | 0.009 | SR-p53 | 0.08 |
Similar covalent drugs
No similar covalent drugs found for this compound.