Compound information
- Natural Products
- ZC2354140
- Molecular Formula
- C17H15ClN2O2
- Molecular Weight
- 314.0822054 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C17H15ClN2O2/c1-2-11-3-5-12(6-4-11)17-20-14-9-13(19-16(21)10-18)7-8-15(14)22-17/h3-9H,2,10H2,1H3,(H,19,21)
- InChI Key
- ABTIZPMVOWCWJE-UHFFFAOYSA-N
- SMILES
- CCc1ccc(-c2nc3cc(NC(=O)CCl)ccc3o2)cc1
- Source
- ZINC000216855045
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 4.054 |
| LogS | -6.137 | LogD | 3.625 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.924 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.537 |
| MDCK | -5.073 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.541 | PPB | 98.625 |
| VD | 1.389 | Fu | 2.07 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.846 | CYP1A2 substrate | 0.861 |
| CYP2A6 substrate | 0.462 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.877 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.872 |
| CYP2C9 substrate | 0.18 | CYP2D6 inhibitor | 0.179 |
| CYP2D6 substrate | 0.78 | CYP2E1 substrate | 0.159 |
| CYP3A4 inhibitor | 0.319 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.348 | CL | 8.378 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.512 | Hepatotoxicity | 0.879 |
| Mutagenicity | 0.217 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.415 | Skin Sensitization | 0.536 |
| Carcinogenicity | 0.534 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.062 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.778 | IGC50 | 4.662 |
| LC50FM | 5.255 | LC50DM | 4.71 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.879 |
| NR-AhR | 0.957 | NR-Aromatase | 0.826 |
| NR-ER | 0.82 | NR-ER-LBD | 0.812 |
| NR-PPAR-gamma | 0.984 | SR-ARE | 0.988 |
| SR-ATAD5 | 0.94 | SR-HSE | 0.944 |
| SR-MMP | 0.939 | SR-p53 | 0.963 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.