Compound information
- Natural Products
- ZC1476013
- Molecular Formula
- C19H24N4O2
- Molecular Weight
- 340.189926008 g/mol
- Structure
-
- IUPAC Name
- 4-[(2-methoxy-5-methyl-phenyl)methyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H24N4O2/c1-15-5-6-18(25-2)16(12-15)14-22-8-10-23(11-9-22)19(24)21-17-4-3-7-20-13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,24)
- InChI Key
- QRGYIIJYACUZJR-UHFFFAOYSA-N
- SMILES
- COc1ccc(C)cc1CN1CCN(C(=O)Nc2cccnc2)CC1
- Source
- ZINC000023701173
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 2.292 |
| LogS | -2.451 | LogD | 2.677 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.958 | Pgp substrate | 0.761 |
| HIA | 0.964 | F20 % | 0.955 |
| F30 % | 0.938 | Caco-2 | -4.808 |
| MDCK | -5.358 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.742 | PPB | 85.624 |
| VD | 1.133 | Fu | 0.629 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.469 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.877 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.931 | CYP2D6 inhibitor | 0.924 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.955 |
| CYP3A4 inhibitor | 0.496 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 10.93 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.509 | Hepatotoxicity | 0.606 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.864 |
| FDAMDD | 0.276 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.142 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.563 | IGC50 | 3.085 |
| LC50FM | 2.241 | LC50DM | -3.402 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.38 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.823 | NR-Aromatase | 0.027 |
| NR-ER | 0.362 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.34 | SR-HSE | 0.115 |
| SR-MMP | 0.017 | SR-p53 | 0.082 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.