Compound information
- Natural Products
- ZC1662190
- Molecular Formula
- C15H14ClNO2
- Molecular Weight
- 275.071306368 g/mol
- Structure
-
- IUPAC Name
- N-(3-benzyloxyphenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C15H14ClNO2/c16-10-15(18)17-13-7-4-8-14(9-13)19-11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,17,18)
- InChI Key
- WUOSCOWZKWFVOS-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(OCc2ccccc2)c1
- Source
- ZINC000032122060
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.16 |
| LogS | -4.485 | LogD | 3.294 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.171 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.96 | Caco-2 | -4.86 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.942 | PPB | 97.625 |
| VD | 0.88 | Fu | 1.707 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.839 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.995 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.682 |
| CYP2C9 substrate | 0.943 | CYP2D6 inhibitor | 0.979 |
| CYP2D6 substrate | 0.896 | CYP2E1 substrate | 0.806 |
| CYP3A4 inhibitor | 0.482 | CYP3A4 substrate | 0.759 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.605 | CL | 14.862 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.829 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.336 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.193 | Eye Corrosion | 0.772 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.835 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.737 | IGC50 | 3.793 |
| LC50FM | 4.481 | LC50DM | 5.108 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.346 | NR-AR-LBD | 0.421 |
| NR-AhR | 0.875 | NR-Aromatase | 0.136 |
| NR-ER | 0.831 | NR-ER-LBD | 0.663 |
| NR-PPAR-gamma | 0.929 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.89 | SR-HSE | 0.897 |
| SR-MMP | 0.731 | SR-p53 | 0.908 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.