Compound information
- Natural Products
- ZC1369699
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- N-(5-methoxy-3-pyridyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c1-24-17-10-16(12-20-13-17)21-18(23)22-7-4-14(5-8-22)9-15-3-2-6-19-11-15/h2-3,6,10-14H,4-5,7-9H2,1H3,(H,21,23)
- InChI Key
- QTOILXVPYFROBY-UHFFFAOYSA-N
- SMILES
- COc1cncc(NC(=O)N2CCC(Cc3cccnc3)CC2)c1
- Source
- ZINC000880555645
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 | 1 |
| Topological Polar Surface Area | 67.35 Å2 | LogP | 2.545 |
| LogS | -2.687 | LogD | 2.563 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.205 | Pgp substrate | 0.261 |
| HIA | 0.965 | F20 % | 0.979 |
| F30 % | 0.916 | Caco-2 | -4.915 |
| MDCK | -5.278 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.328 | PPB | 87.476 |
| VD | 0.91 | Fu | 0.767 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.892 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.679 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.654 |
| CYP3A4 inhibitor | 0.986 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 12.181 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.845 | Hepatotoxicity | 0.536 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.077 |
| FDAMDD | 0.758 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.07 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.576 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.101 | IGC50 | 2.742 |
| LC50FM | -1.097 | LC50DM | 2.079 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.163 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.574 | NR-Aromatase | 0.661 |
| NR-ER | 0.296 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.264 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.589 | SR-HSE | 0.323 |
| SR-MMP | 0.458 | SR-p53 | 0.112 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.