Compound information
- Natural Products
- ZC2082554
- Molecular Formula
- C16H13ClN2O2
- Molecular Weight
- 300.066555336 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(p-tolyl)-1,3-benzoxazol-6-yl]acetamide
- InChI
- InChI=1S/C16H13ClN2O2/c1-10-2-4-11(5-3-10)16-19-13-7-6-12(8-14(13)21-16)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
- InChI Key
- GOSWCGQFIKPKEP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2nc3ccc(NC(=O)CCl)cc3o2)cc1
- Source
- ZINC000216856381
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 3.67 |
| LogS | -5.697 | LogD | 3.458 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.899 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.531 |
| MDCK | -4.91 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.455 | PPB | 97.998 |
| VD | 1.05 | Fu | 2.019 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.903 | CYP1A2 substrate | 0.88 |
| CYP2A6 substrate | 0.565 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.78 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.825 |
| CYP2C9 substrate | 0.898 | CYP2D6 inhibitor | 0.089 |
| CYP2D6 substrate | 0.908 | CYP2E1 substrate | 0.385 |
| CYP3A4 inhibitor | 0.55 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 9.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.281 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.494 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.184 | Skin Sensitization | 0.704 |
| Carcinogenicity | 0.497 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.781 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.725 | IGC50 | 4.516 |
| LC50FM | 5.203 | LC50DM | 4.744 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.439 | NR-AR-LBD | 0.875 |
| NR-AhR | 0.974 | NR-Aromatase | 0.836 |
| NR-ER | 0.83 | NR-ER-LBD | 0.799 |
| NR-PPAR-gamma | 0.98 | SR-ARE | 0.991 |
| SR-ATAD5 | 0.935 | SR-HSE | 0.942 |
| SR-MMP | 0.937 | SR-p53 | 0.965 |
Similar covalent drugs
No similar covalent drugs found for this compound.