Compound information
- Natural Products
- ZC790748
- Molecular Formula
- C18H23N3O
- Molecular Weight
- 297.184112356 g/mol
- Structure
-
- IUPAC Name
- N-[[(3R)-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-/m1/s1
- InChI Key
- KLMSXCADMHTVGK-OAHLLOKOSA-N
- SMILES
- N#CC1(CN2CCC[C@H](CNC(=O)c3ccccc3)C2)CC1
- Source
- ZINC000095452718
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 | 2.692 |
| LogS | -2.672 | LogD | 1.898 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.375 | Pgp substrate | 0.068 |
| HIA | 0.977 | F20 % | 0.986 |
| F30 % | 0.182 | Caco-2 | -4.95 |
| MDCK | -5.241 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 45.396 |
| VD | 1.5 | Fu | 0.473 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.239 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.849 |
| CYP2C19 inhibitor | 0.158 | CYP2C19 substrate | 0.802 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.07 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.187 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.866 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.29 | CL | 3.678 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.835 | Hepatotoxicity | 0.594 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.727 |
| FDAMDD | 0.832 | Skin Sensitization | 0.566 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.969 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.145 | IGC50 | 3.011 |
| LC50FM | 2.647 | LC50DM | 1.947 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.006 | NR-Aromatase | 0.016 |
| NR-ER | 0.3 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.127 | SR-ARE | 0.324 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.123 |
| SR-MMP | 0.012 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.