Compound information
- Natural Products
- ZC790778
- Molecular Formula
- C18H23N3O
- Molecular Weight
- 297.184112356 g/mol
- Structure
-
- IUPAC Name
- N-[[(3S)-1-[(1-cyanocyclopropyl)methyl]-3-piperidyl]methyl]benzamide
- InChI
- InChI=1S/C18H23N3O/c19-13-18(8-9-18)14-21-10-4-5-15(12-21)11-20-17(22)16-6-2-1-3-7-16/h1-3,6-7,15H,4-5,8-12,14H2,(H,20,22)/t15-/m0/s1
- InChI Key
- KLMSXCADMHTVGK-HNNXBMFYSA-N
- SMILES
- N#CC1(CN2CCC[C@@H](CNC(=O)c3ccccc3)C2)CC1
- Source
- ZINC000095452717
Warheads
- Nitrile
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.13 Å2 | LogP | 2.491 |
| LogS | -2.61 | LogD | 2.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.224 | Pgp substrate | 0.033 |
| HIA | 0.979 | F20 % | 0.983 |
| F30 % | 0.208 | Caco-2 | -4.877 |
| MDCK | -5.222 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 50.883 |
| VD | 1.471 | Fu | 0.489 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.924 | CYP2B6 substrate | 0.885 |
| CYP2C19 inhibitor | 0.093 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.068 | CYP2D6 inhibitor | 0.442 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.262 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.296 | CL | 3.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.789 | Hepatotoxicity | 0.392 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.741 |
| FDAMDD | 0.845 | Skin Sensitization | 0.565 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.894 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.049 | IGC50 | 2.815 |
| LC50FM | 2.279 | LC50DM | -0.011 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.164 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.004 | NR-Aromatase | 0.022 |
| NR-ER | 0.278 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.138 | SR-ARE | 0.407 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.133 |
| SR-MMP | 0.014 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.