Compound information
- Natural Products
- ZC2080397
- Molecular Formula
- C16H13ClN2O2
- Molecular Weight
- 300.066555336 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(m-tolyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C16H13ClN2O2/c1-10-3-2-4-11(7-10)16-19-13-8-12(18-15(20)9-17)5-6-14(13)21-16/h2-8H,9H2,1H3,(H,18,20)
- InChI Key
- AQTAOVGZDPGYNQ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(-c2nc3cc(NC(=O)CCl)ccc3o2)c1
- Source
- ZINC000216854820
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 | 3.655 |
| LogS | -5.599 | LogD | 3.517 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.942 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.979 | Caco-2 | -4.974 |
| MDCK | -5.251 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.578 | PPB | 98.617 |
| VD | 1.112 | Fu | 1.991 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.91 | CYP1A2 substrate | 0.895 |
| CYP2A6 substrate | 0.534 | CYP2B6 substrate | 0.706 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.745 |
| CYP2C9 substrate | 0.267 | CYP2D6 inhibitor | 0.19 |
| CYP2D6 substrate | 0.827 | CYP2E1 substrate | 0.711 |
| CYP3A4 inhibitor | 0.813 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.546 | CL | 9.362 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.369 | Hepatotoxicity | 0.917 |
| Mutagenicity | 0.339 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.242 | Skin Sensitization | 0.834 |
| Carcinogenicity | 0.287 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.091 | Respiratory Toxicity | 0.874 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.74 | IGC50 | 4.497 |
| LC50FM | 5.328 | LC50DM | 4.815 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.472 | NR-AR-LBD | 0.847 |
| NR-AhR | 0.975 | NR-Aromatase | 0.793 |
| NR-ER | 0.81 | NR-ER-LBD | 0.725 |
| NR-PPAR-gamma | 0.978 | SR-ARE | 0.99 |
| SR-ATAD5 | 0.931 | SR-HSE | 0.935 |
| SR-MMP | 0.939 | SR-p53 | 0.96 |
Similar covalent drugs
No similar covalent drugs found for this compound.