Compound information
- Natural Products
- ZC262363
- Molecular Formula
- C10H11ClN2O3
- Molecular Weight
- 242.045819892 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(E)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]acetamide
- InChI
- InChI=1S/C10H11ClN2O3/c1-16-9-4-7(2-3-8(9)14)6-12-13-10(15)5-11/h2-4,6,14H,5H2,1H3,(H,13,15)/b12-6+
- InChI Key
- MBZVTIOFRUHYGD-WUXMJOGZSA-N
- SMILES
- COc1cc(/C=N/NC(=O)CCl)ccc1O
- Source
- ZINC000064864515
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.92 Å2 | LogP | 2.033 |
| LogS | -3.048 | LogD | 1.2 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.96 | Caco-2 | -4.91 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.064 | PPB | 89.188 |
| VD | 0.601 | Fu | 1.235 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.243 | CYP1A2 substrate | 0.694 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.099 | CYP2C19 substrate | 0.697 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.18 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.377 | CYP2E1 substrate | 0.798 |
| CYP3A4 inhibitor | 0.14 | CYP3A4 substrate | 0.703 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.962 | CL | 9.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.913 | Rat Oral Acute Toxicity | 0.644 |
| FDAMDD | 0.126 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.699 | Eye Corrosion | 0.151 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.35 | IGC50 | 4.354 |
| LC50FM | 4.598 | LC50DM | 5.086 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.619 |
| NR-AhR | 0.913 | NR-Aromatase | 0.057 |
| NR-ER | 0.589 | NR-ER-LBD | 0.762 |
| NR-PPAR-gamma | 0.903 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.892 | SR-HSE | 0.907 |
| SR-MMP | 0.007 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.