Compound information
- Natural Products
- ZC776940
- Molecular Formula
- C18H19N3O
- Molecular Weight
- 293.152812228 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(2-naphthylmethyl)piperazin-1-yl]-3-oxo-propanenitrile
- InChI
- InChI=1S/C18H19N3O/c19-8-7-18(22)21-11-9-20(10-12-21)14-15-5-6-16-3-1-2-4-17(16)13-15/h1-6,13H,7,9-12,14H2
- InChI Key
- RVZGEOFAOIRXRL-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
- Source
- ZINC000225399368
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 47.34 Å2 | LogP | 1.916 |
| LogS | -3.188 | LogD | 2.055 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.89 | Pgp substrate | 0.997 |
| HIA | 0.924 | F20 % | 0.079 |
| F30 % | 0.11 | Caco-2 | -4.825 |
| MDCK | -4.982 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 70.412 |
| VD | 1.245 | Fu | 0.543 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.634 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.798 |
| CYP2C19 inhibitor | 0.649 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.131 |
| CYP2C9 substrate | 0.066 | CYP2D6 inhibitor | 0.256 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.463 |
| CYP3A4 inhibitor | 0.199 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.424 | CL | 8.628 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.582 |
| FDAMDD | 0.476 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.801 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.331 | IGC50 | 3.045 |
| LC50FM | 1.67 | LC50DM | 3.496 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.288 | NR-Aromatase | 0.015 |
| NR-ER | 0.281 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.335 | SR-HSE | 0.115 |
| SR-MMP | 0.008 | SR-p53 | 0.049 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.