Compound information
- Natural Products
- ZC83997
- Molecular Formula
- C13H13N3O2
- Molecular Weight
- 243.100776656 g/mol
- Structure
-
- IUPAC Name
- N-[(3-methyl-4-oxo-quinazolin-2-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H13N3O2/c1-3-12(17)14-8-11-15-10-7-5-4-6-9(10)13(18)16(11)2/h3-7H,1,8H2,2H3,(H,14,17)
- InChI Key
- SVFWLGLOFZPMPM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1nc2ccccc2c(=O)n1C
- Source
- ZINC000888098830
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 | 0.537 |
| LogS | -2.706 | LogD | 0.791 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.424 |
| HIA | 0.963 | F20 % | 0.949 |
| F30 % | 0.703 | Caco-2 | -4.727 |
| MDCK | -4.64 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 73.437 |
| VD | 0.899 | Fu | 0.424 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.374 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.055 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.6 | CL | 4.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.559 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.572 | Skin Sensitization | 0.62 |
| Carcinogenicity | 0.249 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.086 | Respiratory Toxicity | 0.592 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.358 | IGC50 | 3.152 |
| LC50FM | 3.308 | LC50DM | 3.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.357 |
| NR-AhR | 0.158 | NR-Aromatase | 0.029 |
| NR-ER | 0.211 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.519 | SR-ARE | 0.325 |
| SR-ATAD5 | 0.534 | SR-HSE | 0.112 |
| SR-MMP | 0.009 | SR-p53 | 0.384 |
Similar covalent drugs
No similar covalent drugs found for this compound.