Compound information
- Natural Products
- ZC2342728
- Molecular Formula
- C18H16N2O2
- Molecular Weight
- 292.121177752 g/mol
- Structure
-
- IUPAC Name
- N-[2-(o-tolyl)-1,3-benzoxazol-5-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C18H16N2O2/c1-11-4-2-3-5-14(11)18-20-15-10-13(8-9-16(15)22-18)19-17(21)12-6-7-12/h2-5,8-10,12H,6-7H2,1H3,(H,19,21)
- InChI Key
- BSCFIFXHLNDBGW-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1-c1nc2cc(NC(=O)C3CC3)ccc2o1
- Source
- ZINC000000802340
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 4 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.13 Å2 | LogP | 3.957 |
| LogS | -5.931 | LogD | 3.719 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.606 | Pgp substrate | 0.02 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.957 | Caco-2 | -4.651 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.329 | PPB | 97.361 |
| VD | 0.947 | Fu | 1.914 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.812 |
| CYP2A6 substrate | 0.555 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.63 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.195 |
| CYP2D6 substrate | 0.864 | CYP2E1 substrate | 0.347 |
| CYP3A4 inhibitor | 0.792 | CYP3A4 substrate | 0.697 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.212 | CL | 4.182 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.374 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.418 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.308 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.202 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.942 | IGC50 | 4.056 |
| LC50FM | 3.801 | LC50DM | 4.671 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.791 | NR-AR-LBD | 0.547 |
| NR-AhR | 0.97 | NR-Aromatase | 0.842 |
| NR-ER | 0.841 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.901 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.749 |
| SR-MMP | 0.929 | SR-p53 | 0.867 |
Similar covalent drugs
No similar covalent drugs found for this compound.