Compound information
- Natural Products
- ZC143076
- Molecular Formula
- C15H18N2O6
- Molecular Weight
- 322.116486296 g/mol
- Structure
-
- IUPAC Name
- methyl (E)-3-[3-methoxy-4-[2-(methylcarbamoylamino)-2-oxo-ethoxy]phenyl]prop-2-enoate
- InChI
- InChI=1S/C15H18N2O6/c1-16-15(20)17-13(18)9-23-11-6-4-10(8-12(11)21-2)5-7-14(19)22-3/h4-8H,9H2,1-3H3,(H2,16,17,18,20)/b7-5+
- InChI Key
- GWOMCNQVEMHONF-FNORWQNLSA-N
- SMILES
- CNC(=O)NC(=O)COc1ccc(/C=C/C(=O)OC)cc1OC
- Source
- ZINC000012734570
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 102.96 Å2 | LogP | 1.37 |
| LogS | -3.191 | LogD | 1.284 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.975 |
| HIA | 0.903 | F20 % | 0.992 |
| F30 % | 0.439 | Caco-2 | -5.269 |
| MDCK | -5.189 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.758 | PPB | 66.652 |
| VD | 0.508 | Fu | 0.89 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.957 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.584 |
| CYP2C19 inhibitor | 0.098 | CYP2C19 substrate | 0.634 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.193 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.138 |
| CYP2D6 substrate | 0.789 | CYP2E1 substrate | 0.383 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.895 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.938 | CL | 6.977 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.404 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.201 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.008 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 2.476 |
| LC50FM | 3.566 | LC50DM | 4.931 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.235 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.004 | NR-Aromatase | 0.025 |
| NR-ER | 0.444 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.375 | SR-ARE | 0.078 |
| SR-ATAD5 | 0.668 | SR-HSE | 0.048 |
| SR-MMP | 0.008 | SR-p53 | 0.234 |
Similar covalent drugs
No similar covalent drugs found for this compound.