Compound information
- Natural Products
- ZC1916883
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-(3-pyridylamino)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c1-24-17-6-2-4-15(12-17)21-18(23)22-10-7-14(8-11-22)20-16-5-3-9-19-13-16/h2-6,9,12-14,20H,7-8,10-11H2,1H3,(H,21,23)
- InChI Key
- HSKMTUOJSOSIHI-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCC(Nc3cccnc3)CC2)c1
- Source
- ZINC000062639906
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.49 Å2 | LogP | 2.666 |
| LogS | -3.043 | LogD | 2.41 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.203 | Pgp substrate | 0.689 |
| HIA | 0.962 | F20 % | 0.972 |
| F30 % | 0.362 | Caco-2 | -5.185 |
| MDCK | -4.788 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.221 | PPB | 77.811 |
| VD | 0.88 | Fu | 0.487 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.7 | CYP1A2 substrate | 0.735 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.48 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.895 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.489 |
| CYP3A4 inhibitor | 0.96 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 12.144 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.499 | Hepatotoxicity | 0.945 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.415 |
| FDAMDD | 0.694 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.033 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.881 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.443 | IGC50 | 2.881 |
| LC50FM | -1.738 | LC50DM | 0.214 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.898 | NR-Aromatase | 0.241 |
| NR-ER | 0.598 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.298 |
| SR-MMP | 0.411 | SR-p53 | 0.317 |
Similar covalent drugs
No similar covalent drugs found for this compound.