Compound information
- Natural Products
- ZC2080547
- Molecular Formula
- C16H13ClN2O2
- Molecular Weight
- 300.066555336 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(p-tolyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C16H13ClN2O2/c1-10-2-4-11(5-3-10)16-19-13-8-12(18-15(20)9-17)6-7-14(13)21-16/h2-8H,9H2,1H3,(H,18,20)
- InChI Key
- FDQPABPEEYTRSE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2nc3cc(NC(=O)CCl)ccc3o2)cc1
- Source
- ZINC000013609049
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 | 3.668 |
| LogS | -5.692 | LogD | 3.438 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.929 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.532 |
| MDCK | -4.928 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.458 | PPB | 97.956 |
| VD | 1.053 | Fu | 2.012 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.896 | CYP1A2 substrate | 0.881 |
| CYP2A6 substrate | 0.563 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.793 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.831 | CYP2C9 inhibitor | 0.806 |
| CYP2C9 substrate | 0.885 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.423 |
| CYP3A4 inhibitor | 0.551 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.372 | CL | 9.267 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.257 | Hepatotoxicity | 0.734 |
| Mutagenicity | 0.486 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.249 | Skin Sensitization | 0.664 |
| Carcinogenicity | 0.506 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.053 | Respiratory Toxicity | 0.84 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.73 | IGC50 | 4.529 |
| LC50FM | 5.244 | LC50DM | 4.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.869 |
| NR-AhR | 0.975 | NR-Aromatase | 0.825 |
| NR-ER | 0.823 | NR-ER-LBD | 0.797 |
| NR-PPAR-gamma | 0.98 | SR-ARE | 0.99 |
| SR-ATAD5 | 0.934 | SR-HSE | 0.941 |
| SR-MMP | 0.94 | SR-p53 | 0.964 |
Similar covalent drugs
No similar covalent drugs found for this compound.