Compound information
- Natural Products
- ZC1389283
- Molecular Formula
- C18H24N4O2
- Molecular Weight
- 328.189926008 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H24N4O2/c1-21-13-16(12-19-21)20-18(23)22-8-6-14(7-9-22)10-15-4-3-5-17(11-15)24-2/h3-5,11-14H,6-10H2,1-2H3,(H,20,23)
- InChI Key
- WRLMSNQUDMBHJX-UHFFFAOYSA-N
- SMILES
- COc1cccc(CC2CCN(C(=O)Nc3cnn(C)c3)CC2)c1
- Source
- ZINC000363733090
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 | 59.39 Å2 | LogP | 2.983 |
| LogS | -3.367 | LogD | 2.712 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.346 | Pgp substrate | 0.133 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.94 | Caco-2 | -4.918 |
| MDCK | -5.225 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.708 | PPB | 89.06 |
| VD | 0.958 | Fu | 0.91 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.156 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.677 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.742 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.669 |
| CYP3A4 inhibitor | 0.599 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 9.784 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.864 | Hepatotoxicity | 0.818 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.655 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.198 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.972 | IGC50 | 3.249 |
| LC50FM | -4.024 | LC50DM | -0.134 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.188 | NR-Aromatase | 0.187 |
| NR-ER | 0.293 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.557 |
| SR-ATAD5 | 0.493 | SR-HSE | 0.114 |
| SR-MMP | 0.25 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.