Compound information
- Natural Products
- ZC762551
- Molecular Formula
- C10H10N2O3
- Molecular Weight
- 206.06914218 g/mol
- Structure
-
- IUPAC Name
- 2-methyl-N-(4-nitrophenyl)prop-2-enamide
- InChI
- InChI=1S/C10H10N2O3/c1-7(2)10(13)11-8-3-5-9(6-4-8)12(14)15/h3-6H,1H2,2H3,(H,11,13)
- InChI Key
- DPNRVEROTZRVQP-UHFFFAOYSA-N
- SMILES
- C=C(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000039641711
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 72.24 Å2 | LogP | 2.057 |
| LogS | -3.463 | LogD | 2.371 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.006 |
| HIA | 0.969 | F20 % | 0.976 |
| F30 % | 0.556 | Caco-2 | -4.743 |
| MDCK | -4.563 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 80.266 |
| VD | 0.491 | Fu | 0.684 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.767 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.895 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.291 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 0.359 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.752 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.865 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.305 | CL | 6.775 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.716 | Rat Oral Acute Toxicity | 0.451 |
| FDAMDD | 0.21 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.723 | Eye Corrosion | 0.868 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.714 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.879 | IGC50 | 3.634 |
| LC50FM | 4.472 | LC50DM | 4.35 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.933 | NR-Aromatase | 0.27 |
| NR-ER | 0.666 | NR-ER-LBD | 0.55 |
| NR-PPAR-gamma | 0.528 | SR-ARE | 0.808 |
| SR-ATAD5 | 0.691 | SR-HSE | 0.549 |
| SR-MMP | 0.922 | SR-p53 | 0.799 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.