Compound information
- Natural Products
- ZC1339298
- Molecular Formula
- C19H25N3O2
- Molecular Weight
- 327.19467704 g/mol
- Structure
-
- IUPAC Name
- N-[[(2S)-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-/m0/s1
- InChI Key
- WUPJLXWRIXHLBB-INIZCTEOSA-N
- SMILES
- CC(C)(C#N)CC(=O)N1CCCC[C@H]1CNC(=O)c1ccccc1
- Source
- ZINC000279096362
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 | 1.994 |
| LogS | -2.297 | LogD | 2.114 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.93 | Pgp substrate | 0.963 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.922 | Caco-2 | -4.869 |
| MDCK | -5.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | 44.571 |
| VD | 0.75 | Fu | 0.855 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.362 |
| CYP2A6 substrate | 0.768 | CYP2B6 substrate | 0.728 |
| CYP2C19 inhibitor | 0.073 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.852 | CYP2E1 substrate | 0.708 |
| CYP3A4 inhibitor | 0.607 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 4.255 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.424 |
| FDAMDD | 0.896 | Skin Sensitization | 0.437 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.48 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.265 | IGC50 | 2.011 |
| LC50FM | 0.768 | LC50DM | 3.495 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.004 | NR-Aromatase | 0.027 |
| NR-ER | 0.234 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.16 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.098 |
| SR-MMP | 0.012 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.