Compound information
- Natural Products
- ZC81302
- Molecular Formula
- C13H16N2O3
- Molecular Weight
- 248.116092372 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C13H16N2O3/c1-3-12(16)15-9-13(17)14-8-10-4-6-11(18-2)7-5-10/h3-7H,1,8-9H2,2H3,(H,14,17)(H,15,16)
- InChI Key
- LHAHWCFZKJNXRO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)NCc1ccc(OC)cc1
- Source
- ZINC001875365302
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 0.799 |
| LogS | -2.829 | LogD | 1.051 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.977 |
| HIA | 0.96 | F20 % | 0.613 |
| F30 % | 0.005 | Caco-2 | -4.535 |
| MDCK | -4.595 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 84.924 |
| VD | 0.535 | Fu | 0.44 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.635 |
| CYP2A6 substrate | 0.42 | CYP2B6 substrate | 0.527 |
| CYP2C19 inhibitor | 0.416 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.773 | CYP2C9 inhibitor | 0.063 |
| CYP2C9 substrate | 0.243 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.659 | CYP2E1 substrate | 0.381 |
| CYP3A4 inhibitor | 0.175 | CYP3A4 substrate | 0.449 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 6.563 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.522 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.348 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.476 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.045 | IGC50 | 2.43 |
| LC50FM | 3.233 | LC50DM | 3.27 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.004 | NR-Aromatase | 0.033 |
| NR-ER | 0.22 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.35 | SR-ARE | 0.268 |
| SR-ATAD5 | 0.459 | SR-HSE | 0.127 |
| SR-MMP | 0.01 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.