Compound information
- Natural Products
- ZC2616241
- Molecular Formula
- C21H24ClN3O2
- Molecular Weight
- 385.155704688 g/mol
- Structure
-
- IUPAC Name
- 4-benzamido-N-[(1R)-1-(4-chlorophenyl)ethyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C21H24ClN3O2/c1-15(16-7-9-18(22)10-8-16)23-21(27)25-13-11-19(12-14-25)24-20(26)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,27)(H,24,26)/t15-/m1/s1
- InChI Key
- CUFNUHNUSHMGCN-OAHLLOKOSA-N
- SMILES
- C[C@@H](NC(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccc(Cl)cc1
- Source
- ZINC000012763858
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 61.44 Å2 | LogP | 3.336 |
| LogS | -3.95 | LogD | 3.413 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.999 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.826 | Caco-2 | -5.061 |
| MDCK | -5.494 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 96.286 |
| VD | 0.593 | Fu | 1.236 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.117 | CYP1A2 substrate | 0.742 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.755 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.902 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.273 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.468 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.129 | CL | 2.703 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.464 | Hepatotoxicity | 0.75 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.29 |
| FDAMDD | 0.708 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.182 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.269 | IGC50 | 3.555 |
| LC50FM | -1.191 | LC50DM | 0.539 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.01 | NR-Aromatase | 0.032 |
| NR-ER | 0.278 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.237 | SR-ARE | 0.636 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.153 |
| SR-MMP | 0.048 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.