Compound information
- Natural Products
- ZC2837164
- Molecular Formula
- C19H21ClN2O
- Molecular Weight
- 328.134240972 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(4-chlorophenyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H21ClN2O/c20-17-6-8-18(9-7-17)21-19(23)22-12-10-16(11-13-22)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,21,23)
- InChI Key
- VNVWGWNBVMOXDC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1
- Source
- ZINC000000409721
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 | 4.957 |
| LogS | -5.452 | LogD | 4.104 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.671 | Pgp substrate | 0.232 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.943 | Caco-2 | -4.713 |
| MDCK | -5.009 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 98.658 |
| VD | 0.728 | Fu | 2.305 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.814 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.726 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.775 | CYP2C9 inhibitor | 0.741 |
| CYP2C9 substrate | 0.974 | CYP2D6 inhibitor | 0.902 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.887 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.301 | CL | 6.481 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.766 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.361 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.067 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.14 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.637 | IGC50 | 4.834 |
| LC50FM | 3.967 | LC50DM | 4.764 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.276 | NR-AR-LBD | 0.159 |
| NR-AhR | 0.729 | NR-Aromatase | 0.501 |
| NR-ER | 0.615 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.449 | SR-ARE | 0.789 |
| SR-ATAD5 | 0.551 | SR-HSE | 0.374 |
| SR-MMP | 0.941 | SR-p53 | 0.527 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.