Compound information
- Natural Products
- ZC63020
- Molecular Formula
- C10H10ClN3O2
- Molecular Weight
- 239.04615424 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
- InChI
- InChI=1S/C10H10ClN3O2/c11-4-9(15)12-5-6-1-2-7-8(3-6)14-10(16)13-7/h1-3H,4-5H2,(H,12,15)(H2,13,14,16)
- InChI Key
- HWRCDPVVIQYSHH-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NCc1ccc2[nH]c(=O)[nH]c2c1
- Source
- ZINC000006668463
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 77.75 Å2 | LogP | 0.481 |
| LogS | -3.137 | LogD | 1.053 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.042 |
| HIA | 0.054 | F20 % | 0.714 |
| F30 % | 0.036 | Caco-2 | -4.425 |
| MDCK | -5.066 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 76.463 |
| VD | 0.845 | Fu | 0.401 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.301 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.663 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.373 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.049 | CYP2D6 inhibitor | 0.165 |
| CYP2D6 substrate | 0.575 | CYP2E1 substrate | 0.858 |
| CYP3A4 inhibitor | 0.096 | CYP3A4 substrate | 0.583 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.929 | CL | 8.583 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.968 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.175 | Skin Sensitization | 0.888 |
| Carcinogenicity | 0.721 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.766 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.363 | IGC50 | 1.917 |
| LC50FM | 2.41 | LC50DM | 5.152 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.6 |
| NR-AhR | 0.246 | NR-Aromatase | 0.036 |
| NR-ER | 0.167 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.798 | SR-ARE | 0.961 |
| SR-ATAD5 | 0.9 | SR-HSE | 0.628 |
| SR-MMP | 0.013 | SR-p53 | 0.807 |
Similar covalent drugs
No similar covalent drugs found for this compound.