Compound information
- Natural Products
- ZC2836893
- Molecular Formula
- C19H21ClN2O
- Molecular Weight
- 328.134240972 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(3-chlorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H21ClN2O/c20-17-7-4-8-18(14-17)21-19(23)22-11-9-16(10-12-22)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,21,23)
- InChI Key
- AIYRAPUSENGMIS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Cl)c1)N1CCC(Cc2ccccc2)CC1
- Source
- ZINC000002573747
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 4.988 |
| LogS | -5.386 | LogD | 4.232 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.526 | Pgp substrate | 0.548 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.969 | Caco-2 | -4.713 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.111 | PPB | 99.346 |
| VD | 0.669 | Fu | 2.265 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.801 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.715 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.993 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.775 |
| CYP2C9 substrate | 0.322 | CYP2D6 inhibitor | 0.95 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.65 |
| CYP3A4 inhibitor | 0.261 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.387 | CL | 6.236 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.41 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.037 | Respiratory Toxicity | 0.213 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.481 | IGC50 | 4.673 |
| LC50FM | 4.546 | LC50DM | 5.215 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.162 |
| NR-AhR | 0.531 | NR-Aromatase | 0.33 |
| NR-ER | 0.564 | NR-ER-LBD | 0.413 |
| NR-PPAR-gamma | 0.433 | SR-ARE | 0.78 |
| SR-ATAD5 | 0.527 | SR-HSE | 0.342 |
| SR-MMP | 0.925 | SR-p53 | 0.179 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.