Compound information
- Natural Products
- ZC3083677
- Molecular Formula
- C21H15ClN2O2
- Molecular Weight
- 362.0822054 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]acetamide
- InChI
- InChI=1S/C21H15ClN2O2/c22-13-20(25)23-17-10-11-19-18(12-17)24-21(26-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25)
- InChI Key
- JNAONFIHGZGFLW-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
- Source
- ZINC000226327873
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| 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 | 4.77 |
| LogS | -6.778 | LogD | 3.68 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.327 | Pgp substrate | 0.136 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.97 | Caco-2 | -4.535 |
| MDCK | -5.109 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 98.916 |
| VD | 1.601 | Fu | 1.831 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.674 | CYP1A2 substrate | 0.874 |
| CYP2A6 substrate | 0.316 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.748 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.772 |
| CYP2C9 substrate | 0.61 | CYP2D6 inhibitor | 0.098 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.367 |
| CYP3A4 inhibitor | 0.237 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.168 | CL | 7.636 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.339 | Hepatotoxicity | 0.87 |
| Mutagenicity | 0.889 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.367 | Skin Sensitization | 0.319 |
| Carcinogenicity | 0.872 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.523 | IGC50 | 5.092 |
| LC50FM | 5.368 | LC50DM | 4.765 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.683 | NR-AR-LBD | 0.913 |
| NR-AhR | 0.97 | NR-Aromatase | 0.875 |
| NR-ER | 0.902 | NR-ER-LBD | 0.91 |
| NR-PPAR-gamma | 0.991 | SR-ARE | 0.991 |
| SR-ATAD5 | 0.963 | SR-HSE | 0.944 |
| SR-MMP | 0.93 | SR-p53 | 0.976 |
Similar covalent drugs
No similar covalent drugs found for this compound.