Compound information
- Natural Products
- ZC1827243
- Molecular Formula
- C21H22N4O2
- Molecular Weight
- 362.174275944 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[[2-(2-naphthyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C21H22N4O2/c1-27-21(26)25-10-8-24(9-11-25)15-16-13-22-20(23-14-16)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12-14H,8-11,15H2,1H3
- InChI Key
- LJQBOWXKDDEETJ-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCN(Cc2cnc(-c3ccc4ccccc4c3)nc2)CC1
- Source
- ZINC000216154622
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 58.56 Å2 | LogP | 3.078 |
| LogS | -3.439 | LogD | 3.61 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.78 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.962 | Caco-2 | -4.565 |
| MDCK | -4.896 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.593 | PPB | 91.107 |
| VD | 3.299 | Fu | 1.055 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.485 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.419 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.68 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.698 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.459 | CYP2D6 inhibitor | 0.435 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.217 |
| CYP3A4 inhibitor | 0.418 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.393 | CL | 9.133 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.4 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.634 |
| FDAMDD | 0.319 | Skin Sensitization | 0.751 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.877 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.774 | IGC50 | 3.663 |
| LC50FM | 0.023 | LC50DM | -3.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.504 | NR-AR-LBD | 0.408 |
| NR-AhR | 0.712 | NR-Aromatase | 0.019 |
| NR-ER | 0.499 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.57 | SR-HSE | 0.277 |
| SR-MMP | 0.015 | SR-p53 | 0.408 |
Similar covalent drugs
No similar covalent drugs found for this compound.