Compound information
- Natural Products
- ZC1691980
- Molecular Formula
- C14H17N3O2
- Molecular Weight
- 259.132076784 g/mol
- Structure
-
- IUPAC Name
- N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C14H17N3O2/c1-10-15-12-9-11(5-6-13(12)19-10)16-14(18)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)
- InChI Key
- DEQXRBQYQSAHLT-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)N3CCCCC3)ccc2o1
- Source
- ZINC000409140091
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.37 Å2 | LogP | 2.743 |
| LogS | -3.773 | LogD | 2.592 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.095 | Pgp substrate | 0.126 |
| HIA | 0.965 | F20 % | 0.957 |
| F30 % | 0.489 | Caco-2 | -4.68 |
| MDCK | -5.157 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 53.774 |
| VD | 1.022 | Fu | 0.452 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.757 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.192 |
| CYP2C9 substrate | 0.389 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.791 |
| CYP3A4 inhibitor | 0.059 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.522 | CL | 5.26 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.137 | Hepatotoxicity | 0.549 |
| Mutagenicity | 0.092 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.65 | Skin Sensitization | 0.863 |
| Carcinogenicity | 0.77 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.907 | IGC50 | 3.301 |
| LC50FM | 2.996 | LC50DM | 2.278 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.946 | NR-Aromatase | 0.234 |
| NR-ER | 0.615 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.627 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.674 | SR-HSE | 0.209 |
| SR-MMP | 0.416 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.