Compound information
- Natural Products
- ZC2894620
- Molecular Formula
- C22H25N3O3
- Molecular Weight
- 379.18959166 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C22H25N3O3/c1-15-23-20-14-18(6-7-21(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
- DUHPXCSDXPEJBE-UHFFFAOYSA-N
- SMILES
- COc1cccc(CC2CCN(C(=O)Nc3ccc4oc(C)nc4c3)CC2)c1
- Source
- ZINC000225576853
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 | 4.3 |
| LogS | -5.576 | LogD | 3.816 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.68 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -4.846 |
| MDCK | -5.054 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.192 | PPB | 95.942 |
| VD | 0.859 | Fu | 1.418 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.42 | CYP1A2 substrate | 0.823 |
| CYP2A6 substrate | 0.547 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.929 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.81 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.722 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.292 |
| CYP3A4 inhibitor | 0.821 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.371 | CL | 6.862 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.676 | Hepatotoxicity | 0.759 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.846 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.886 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.327 | IGC50 | 4.213 |
| LC50FM | -1.232 | LC50DM | 2.332 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.423 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.922 | NR-Aromatase | 0.527 |
| NR-ER | 0.649 | NR-ER-LBD | 0.283 |
| NR-PPAR-gamma | 0.547 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.7 | SR-HSE | 0.188 |
| SR-MMP | 0.641 | SR-p53 | 0.675 |
Similar covalent drugs
No similar covalent drugs found for this compound.