Compound information
- Natural Products
- ZC264690
- Molecular Formula
- C11H14ClNO3
- Molecular Weight
- 243.066220988 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(3,5-dimethoxyphenyl)methyl]acetamide
- InChI
- InChI=1S/C11H14ClNO3/c1-15-9-3-8(4-10(5-9)16-2)7-13-11(14)6-12/h3-5H,6-7H2,1-2H3,(H,13,14)
- InChI Key
- RRTLWMBPEXJMGP-UHFFFAOYSA-N
- SMILES
- COc1cc(CNC(=O)CCl)cc(OC)c1
- Source
- ZINC000061997376
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 1.382 |
| LogS | -2.541 | LogD | 1.831 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.026 |
| HIA | 0.958 | F20 % | 0.929 |
| F30 % | 0.834 | Caco-2 | -4.547 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 97.931 |
| VD | 1.158 | Fu | 0.35 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.659 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.962 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.159 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.867 |
| CYP2D6 substrate | 0.625 | CYP2E1 substrate | 0.427 |
| CYP3A4 inhibitor | 0.982 | CYP3A4 substrate | 0.775 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.917 | CL | 8.456 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.949 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.308 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.686 | Eye Corrosion | 0.094 |
| Eye Irritation | 0.436 | Respiratory Toxicity | 0.718 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.051 | IGC50 | 3.612 |
| LC50FM | 3.783 | LC50DM | 4.816 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.428 |
| NR-AhR | 0.006 | NR-Aromatase | 0.043 |
| NR-ER | 0.218 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.552 | SR-ARE | 0.955 |
| SR-ATAD5 | 0.86 | SR-HSE | 0.535 |
| SR-MMP | 0.007 | SR-p53 | 0.793 |
Similar covalent drugs
No similar covalent drugs found for this compound.