Compound information
- Natural Products
- ZC1338820
- Molecular Formula
- C19H25N3O2
- Molecular Weight
- 327.19467704 g/mol
- Structure
-
- IUPAC Name
- N-[[(2R)-1-(3-cyano-3-methyl-butanoyl)-2-piperidyl]methyl]benzamide
- InChI
- InChI=1S/C19H25N3O2/c1-19(2,14-20)12-17(23)22-11-7-6-10-16(22)13-21-18(24)15-8-4-3-5-9-15/h3-5,8-9,16H,6-7,10-13H2,1-2H3,(H,21,24)/t16-/m1/s1
- InChI Key
- WUPJLXWRIXHLBB-MRXNPFEDSA-N
- SMILES
- CC(C)(C#N)CC(=O)N1CCCC[C@@H]1CNC(=O)c1ccccc1
- Source
- ZINC000279096363
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 73.2 Å2 | LogP | 2.115 |
| LogS | -2.459 | LogD | 1.788 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.926 | Pgp substrate | 0.6 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.946 | Caco-2 | -4.997 |
| MDCK | -5.569 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 31.476 |
| VD | 0.781 | Fu | 0.754 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.398 |
| CYP2A6 substrate | 0.695 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.227 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.222 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.66 | CYP2E1 substrate | 0.761 |
| CYP3A4 inhibitor | 0.195 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.681 | CL | 4.436 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.54 |
| FDAMDD | 0.882 | Skin Sensitization | 0.508 |
| Carcinogenicity | 0.299 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.602 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.307 | IGC50 | 2.075 |
| LC50FM | 1.731 | LC50DM | 4.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.005 | NR-Aromatase | 0.02 |
| NR-ER | 0.253 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.085 |
| SR-MMP | 0.011 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.