Compound information
- Natural Products
- ZC1484872
- Molecular Formula
- C19H24N4O2
- Molecular Weight
- 340.189926008 g/mol
- Structure
-
- IUPAC Name
- 1-[1-[(3-methoxyphenyl)methyl]-4-piperidyl]-3-(3-pyridyl)urea
- InChI
- InChI=1S/C19H24N4O2/c1-25-18-6-2-4-15(12-18)14-23-10-7-16(8-11-23)21-19(24)22-17-5-3-9-20-13-17/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3,(H2,21,22,24)
- InChI Key
- UWFVAPQKUHIDDJ-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCC(NC(=O)Nc3cccnc3)CC2)c1
- Source
- ZINC000044973443
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.49 Å2 | LogP | 2.175 |
| LogS | -2.632 | LogD | 2.41 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.431 |
| HIA | 0.968 | F20 % | 0.973 |
| F30 % | 0.772 | Caco-2 | -5.126 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.561 | PPB | 79.059 |
| VD | 1.241 | Fu | 0.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.051 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.91 | CYP2C19 substrate | 0.935 |
| CYP2C8 substrate | 0.758 | CYP2C9 inhibitor | 0.44 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.977 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.112 |
| CYP3A4 inhibitor | 0.52 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 14.993 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.323 | Hepatotoxicity | 0.186 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.592 |
| FDAMDD | 0.652 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.038 | IGC50 | 3.059 |
| LC50FM | 2.245 | LC50DM | 0.688 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.301 | NR-AR-LBD | 0.188 |
| NR-AhR | 0.037 | NR-Aromatase | 0.023 |
| NR-ER | 0.323 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.555 |
| SR-ATAD5 | 0.327 | SR-HSE | 0.09 |
| SR-MMP | 0.012 | SR-p53 | 0.043 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.