Compound information
- Natural Products
- ZC738812
- Molecular Formula
- C10H12ClNO2
- Molecular Weight
- 213.055656304 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-ethoxyphenyl)acetamide
- InChI
- InChI=1S/C10H12ClNO2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7H2,1H3,(H,12,13)
- InChI Key
- NKPPVEIJXVVHGF-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(NC(=O)CCl)cc1
- Source
- ZINC000000031297
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 2.063 |
| LogS | -2.98 | LogD | 2.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.478 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.941 | Caco-2 | -4.675 |
| MDCK | -4.493 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 66.191 |
| VD | 1.568 | Fu | 0.553 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.858 | CYP2B6 substrate | 0.559 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.561 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 13.422 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.818 | Rat Oral Acute Toxicity | 0.431 |
| FDAMDD | 0.063 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.677 | Eye Corrosion | 0.86 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.046 | IGC50 | 3.204 |
| LC50FM | 4.024 | LC50DM | 5.064 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.451 | NR-AR-LBD | 0.482 |
| NR-AhR | 0.889 | NR-Aromatase | 0.086 |
| NR-ER | 0.782 | NR-ER-LBD | 0.649 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.897 |
| SR-MMP | 0.474 | SR-p53 | 0.923 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.