Compound information
- Natural Products
- ZC2181301
- Molecular Formula
- C19H22N2O3
- Molecular Weight
- 326.163042564 g/mol
- Structure
-
- IUPAC Name
- 4-(hydroxymethyl)-N-(3-phenoxyphenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H22N2O3/c22-14-15-9-11-21(12-10-15)19(23)20-16-5-4-8-18(13-16)24-17-6-2-1-3-7-17/h1-8,13,15,22H,9-12,14H2,(H,20,23)
- InChI Key
- AZWKKFBBWRBITO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Oc2ccccc2)c1)N1CCC(CO)CC1
- Source
- ZINC000069185432
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.8 Å2 | LogP | 3.375 |
| LogS | -4.138 | LogD | 3.245 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.031 |
| HIA | 0.862 | F20 % | 0.975 |
| F30 % | 0.464 | Caco-2 | -5.218 |
| MDCK | -5.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.163 | PPB | 86.732 |
| VD | 0.652 | Fu | 1.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.719 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.388 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.574 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.814 |
| CYP2D6 substrate | 0.882 | CYP2E1 substrate | 0.261 |
| CYP3A4 inhibitor | 0.098 | CYP3A4 substrate | 0.697 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.855 | CL | 8.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.194 | Hepatotoxicity | 0.667 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.422 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.412 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.601 | IGC50 | 3.616 |
| LC50FM | 3.94 | LC50DM | 4.171 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.758 | NR-Aromatase | 0.697 |
| NR-ER | 0.656 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.33 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.574 | SR-HSE | 0.258 |
| SR-MMP | 0.819 | SR-p53 | 0.261 |
Similar covalent drugs
No similar covalent drugs found for this compound.