Compound information
- Natural Products
- ZC940818
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- 4-[(R)-hydroxy(phenyl)methyl]-N-(6-methoxypyrimidin-4-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O3/c1-25-16-11-15(19-12-20-16)21-18(24)22-9-7-14(8-10-22)17(23)13-5-3-2-4-6-13/h2-6,11-12,14,17,23H,7-10H2,1H3,(H,19,20,21,24)/t17-/m0/s1
- InChI Key
- UCYTVVMOVLCGFE-KRWDZBQOSA-N
- SMILES
- COc1cc(NC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)ncn1
- Source
- ZINC000253427447
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.58 Å2 | LogP | 2.039 |
| LogS | -2.703 | LogD | 2.122 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.764 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.873 | Caco-2 | -4.961 |
| MDCK | -5.437 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.224 | PPB | 74.383 |
| VD | 0.743 | Fu | 1.066 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.014 | CYP1A2 substrate | 0.63 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.23 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.581 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.372 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.673 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.698 | CL | 8.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.933 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.065 |
| FDAMDD | 0.316 | Skin Sensitization | 0.013 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.04 | Respiratory Toxicity | 0.161 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.283 | IGC50 | 2.335 |
| LC50FM | -1.577 | LC50DM | 2.601 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.217 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.403 | NR-Aromatase | 0.053 |
| NR-ER | 0.327 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.258 | SR-ARE | 0.092 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.097 |
| SR-MMP | 0.13 | SR-p53 | 0.119 |
Similar covalent drugs
No similar covalent drugs found for this compound.