Compound information
- Natural Products
- ZC2080854
- Molecular Formula
- C16H13ClN2O2
- Molecular Weight
- 300.066555336 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(o-tolyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C16H13ClN2O2/c1-10-4-2-3-5-12(10)16-19-13-8-11(18-15(20)9-17)6-7-14(13)21-16/h2-8H,9H2,1H3,(H,18,20)
- InChI Key
- VDQPBMOZKJKZHN-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1-c1nc2cc(NC(=O)CCl)ccc2o1
- Source
- ZINC000216854707
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 | 3.526 |
| LogS | -5.546 | LogD | 3.422 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.51 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.976 | Caco-2 | -4.594 |
| MDCK | -4.496 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.696 | PPB | 98.974 |
| VD | 0.979 | Fu | 1.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.868 |
| CYP2A6 substrate | 0.608 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.855 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.842 |
| CYP2C9 substrate | 0.7 | CYP2D6 inhibitor | 0.143 |
| CYP2D6 substrate | 0.812 | CYP2E1 substrate | 0.376 |
| CYP3A4 inhibitor | 0.746 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.534 | CL | 8.034 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.675 |
| Mutagenicity | 0.373 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.335 | Skin Sensitization | 0.518 |
| Carcinogenicity | 0.273 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.206 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.722 | IGC50 | 4.465 |
| LC50FM | 5.344 | LC50DM | 4.735 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.836 |
| NR-AhR | 0.976 | NR-Aromatase | 0.828 |
| NR-ER | 0.814 | NR-ER-LBD | 0.753 |
| NR-PPAR-gamma | 0.975 | SR-ARE | 0.989 |
| SR-ATAD5 | 0.932 | SR-HSE | 0.936 |
| SR-MMP | 0.944 | SR-p53 | 0.962 |
Similar covalent drugs
No similar covalent drugs found for this compound.