Compound information
- Natural Products
- ZC287856
- Molecular Formula
- C10H10ClN3O
- Molecular Weight
- 223.05123962 g/mol
- Structure
-
- IUPAC Name
- N-(3H-benzimidazol-5-ylmethyl)-2-chloro-acetamide
- InChI
- InChI=1S/C10H10ClN3O/c11-4-10(15)12-5-7-1-2-8-9(3-7)14-6-13-8/h1-3,6H,4-5H2,(H,12,15)(H,13,14)
- InChI Key
- JOVGQLFEZRGZNN-UHFFFAOYSA-N
- SMILES
- O=C(CCl)NCc1ccc2nc[nH]c2c1
- Source
- ZINC000082281388
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.78 Å2 | LogP | 0.695 |
| LogS | -2.637 | LogD | 0.774 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.025 |
| HIA | 0.939 | F20 % | 0.927 |
| F30 % | 0.88 | Caco-2 | -4.524 |
| MDCK | -4.77 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 70.286 |
| VD | 1.24 | Fu | -0.065 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.927 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.616 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.154 |
| CYP2C9 substrate | 0.139 | CYP2D6 inhibitor | 0.123 |
| CYP2D6 substrate | 0.612 | CYP2E1 substrate | 0.523 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.827 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 8.996 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.234 | Rat Oral Acute Toxicity | 0.4 |
| FDAMDD | 0.381 | Skin Sensitization | 0.854 |
| Carcinogenicity | 0.421 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.129 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 2.494 |
| LC50FM | 1.801 | LC50DM | 5.294 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.752 |
| NR-AhR | 0.847 | NR-Aromatase | 0.14 |
| NR-ER | 0.238 | NR-ER-LBD | 0.422 |
| NR-PPAR-gamma | 0.831 | SR-ARE | 0.965 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.885 |
| SR-MMP | 0.019 | SR-p53 | 0.77 |
Similar covalent drugs
No similar covalent drugs found for this compound.