Compound information
- Natural Products
- ZC264400
- Molecular Formula
- C10H11ClN2O3
- Molecular Weight
- 242.045819892 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(4-methoxyphenyl)carbamoyl]acetamide
- InChI
- InChI=1S/C10H11ClN2O3/c1-16-8-4-2-7(3-5-8)12-10(15)13-9(14)6-11/h2-5H,6H2,1H3,(H2,12,13,14,15)
- InChI Key
- ODWKXORLQVYKOE-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NC(=O)CCl)cc1
- Source
- ZINC000004206236
Warheads
- Halohydrocarbon
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 1.498 |
| LogS | -2.679 | LogD | 1.369 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.222 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.825 | Caco-2 | -4.892 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 87.143 |
| VD | 0.629 | Fu | 0.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.706 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.765 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.199 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.882 | CYP2E1 substrate | 0.704 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.622 | CL | 9.126 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.796 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.555 |
| FDAMDD | 0.094 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.53 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.259 | Respiratory Toxicity | 0.853 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.517 | IGC50 | 2.376 |
| LC50FM | 3.304 | LC50DM | 3.83 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.458 | NR-Aromatase | 0.027 |
| NR-ER | 0.431 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.838 | SR-ARE | 0.968 |
| SR-ATAD5 | 0.748 | SR-HSE | 0.102 |
| SR-MMP | 0.017 | SR-p53 | 0.884 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.