Compound information
- Natural Products
- ZC321695
- Molecular Formula
- C12H16ClNO4
- Molecular Weight
- 273.076785672 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
- InChI
- InChI=1S/C12H16ClNO4/c1-16-8-4-10(17-2)9(11(5-8)18-3)7-14-12(15)6-13/h4-5H,6-7H2,1-3H3,(H,14,15)
- InChI Key
- BGHMZXLYGGNVCA-UHFFFAOYSA-N
- SMILES
- COc1cc(OC)c(CNC(=O)CCl)c(OC)c1
- Source
- ZINC000068583637
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 1.467 |
| LogS | -2.272 | LogD | 1.544 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.021 |
| HIA | 0.95 | F20 % | 0.992 |
| F30 % | 0.956 | Caco-2 | -4.62 |
| MDCK | -4.576 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.917 | PPB | 96.725 |
| VD | 0.655 | Fu | 0.618 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.544 |
| CYP2C19 inhibitor | 0.841 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.488 |
| CYP2D6 substrate | 0.629 | CYP2E1 substrate | 0.626 |
| CYP3A4 inhibitor | 0.859 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.946 | CL | 5.738 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.172 | Rat Oral Acute Toxicity | 0.398 |
| FDAMDD | 0.106 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.332 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.076 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.527 | IGC50 | 4.213 |
| LC50FM | 3.993 | LC50DM | 4.131 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.328 | NR-AR-LBD | 0.458 |
| NR-AhR | 0.15 | NR-Aromatase | 0.281 |
| NR-ER | 0.173 | NR-ER-LBD | 0.358 |
| NR-PPAR-gamma | 0.428 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.858 | SR-HSE | 0.59 |
| SR-MMP | 0.015 | SR-p53 | 0.862 |
Similar covalent drugs
No similar covalent drugs found for this compound.