Compound information
- Natural Products
- ZC2895910
- Molecular Formula
- C22H25N3O3
- Molecular Weight
- 379.18959166 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzoxazol-6-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C22H25N3O3/c1-15-23-20-7-6-18(14-21(20)28-15)24-22(26)25-10-8-16(9-11-25)12-17-4-3-5-19(13-17)27-2/h3-7,13-14,16H,8-12H2,1-2H3,(H,24,26)
- InChI Key
- PNMJYAMSHCRGOH-UHFFFAOYSA-N
- SMILES
- COc1cccc(CC2CCN(C(=O)Nc3ccc4nc(C)oc4c3)CC2)c1
- Source
- ZINC000225576730
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.6 Å2 | LogP | 4.302 |
| LogS | -5.577 | LogD | 3.819 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.788 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.973 | Caco-2 | -4.841 |
| MDCK | -5.027 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.19 | PPB | 95.855 |
| VD | 0.858 | Fu | 1.418 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.418 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.733 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.292 |
| CYP3A4 inhibitor | 0.823 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 6.765 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.656 | Hepatotoxicity | 0.743 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.803 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.81 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.35 | IGC50 | 4.216 |
| LC50FM | -1.219 | LC50DM | 1.969 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.267 |
| NR-AhR | 0.916 | NR-Aromatase | 0.533 |
| NR-ER | 0.664 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.561 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.701 | SR-HSE | 0.189 |
| SR-MMP | 0.633 | SR-p53 | 0.683 |
Similar covalent drugs
No similar covalent drugs found for this compound.