Compound information
- Natural Products
- ZC2038889
- Molecular Formula
- C14H12ClNO
- Molecular Weight
- 245.060741684 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(4-phenylphenyl)acetamide
- InChI
- InChI=1S/C14H12ClNO/c15-10-14(17)16-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
- InChI Key
- IDXDZLUJUXGKJZ-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(-c2ccccc2)cc1
- Source
- ZINC000002776316
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.366 |
| LogS | -4.547 | LogD | 3.325 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.236 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.969 | Caco-2 | -4.679 |
| MDCK | -4.61 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.469 | PPB | 95.761 |
| VD | 0.778 | Fu | 1.667 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.73 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.761 |
| CYP2C9 substrate | 0.536 | CYP2D6 inhibitor | 0.118 |
| CYP2D6 substrate | 0.548 | CYP2E1 substrate | 0.859 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.301 | CL | 11.086 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.128 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.921 | Rat Oral Acute Toxicity | 0.604 |
| FDAMDD | 0.247 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.799 | Eye Corrosion | 0.663 |
| Eye Irritation | 0.866 | Respiratory Toxicity | 0.898 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.502 | IGC50 | 4.083 |
| LC50FM | 4.745 | LC50DM | 5.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.619 | NR-AR-LBD | 0.598 |
| NR-AhR | 0.947 | NR-Aromatase | 0.316 |
| NR-ER | 0.876 | NR-ER-LBD | 0.812 |
| NR-PPAR-gamma | 0.968 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.915 | SR-HSE | 0.897 |
| SR-MMP | 0.869 | SR-p53 | 0.941 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.