Compound information
- Natural Products
- ZC2862670
- Molecular Formula
- C19H22ClN3O
- Molecular Weight
- 343.145140004 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-methyl-phenyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O/c1-14-4-5-17(12-18(14)20)22-19(24)23-9-6-15(7-10-23)11-16-3-2-8-21-13-16/h2-5,8,12-13,15H,6-7,9-11H2,1H3,(H,22,24)
- InChI Key
- OHCLAXFXMALQGC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCC(Cc3cccnc3)CC2)cc1Cl
- Source
- ZINC000095457613
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 4.476 |
| LogS | -3.81 | LogD | 3.982 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.489 | Pgp substrate | 0.197 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -4.826 |
| MDCK | -4.921 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.138 | PPB | 97.417 |
| VD | 0.942 | Fu | 1.627 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.888 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.956 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.838 | CYP2C9 inhibitor | 0.834 |
| CYP2C9 substrate | 0.875 | CYP2D6 inhibitor | 0.906 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.928 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.411 | CL | 7.99 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.92 | Hepatotoxicity | 0.893 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.566 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.515 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.212 | IGC50 | 4.176 |
| LC50FM | 3.011 | LC50DM | 5.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.306 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.851 | NR-Aromatase | 0.959 |
| NR-ER | 0.405 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.523 |
| SR-MMP | 0.947 | SR-p53 | 0.485 |
Similar covalent drugs
No similar covalent drugs found for this compound.