Compound information
- Natural Products
- ZC282625
- Molecular Formula
- C11H11NO3
- Molecular Weight
- 205.073893212 g/mol
- Structure
-
- IUPAC Name
- methyl 2-(prop-2-enoylamino)benzoate
- InChI
- InChI=1S/C11H11NO3/c1-3-10(13)12-9-7-5-4-6-8(9)11(14)15-2/h3-7H,1H2,2H3,(H,12,13)
- InChI Key
- UWPOXRRFZCQGRX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C(=O)OC
- Source
- ZINC000036335040
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 2.273 |
| LogS | -3.399 | LogD | 1.882 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.07 |
| HIA | 0.965 | F20 % | 0.943 |
| F30 % | 0.101 | Caco-2 | -4.537 |
| MDCK | -4.331 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 79.784 |
| VD | 0.731 | Fu | 1.12 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.461 | CYP2C19 substrate | 0.618 |
| CYP2C8 substrate | 0.573 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.225 | CYP2E1 substrate | 0.547 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.276 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.713 | CL | 9.416 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.274 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.091 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 3.171 |
| LC50FM | 3.961 | LC50DM | 3.563 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.155 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.566 | NR-Aromatase | 0.051 |
| NR-ER | 0.362 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.623 | SR-ARE | 0.713 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.142 |
| SR-MMP | 0.023 | SR-p53 | 0.57 |
Similar covalent drugs
No similar covalent drugs found for this compound.