Compound information
- Natural Products
- ZC927675
- Molecular Formula
- C18H22N4O3
- Molecular Weight
- 342.169190564 g/mol
- Structure
-
- IUPAC Name
- 4-[(S)-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-/m1/s1
- InChI Key
- UCYTVVMOVLCGFE-QGZVFWFLSA-N
- SMILES
- COc1cc(NC(=O)N2CCC([C@H](O)c3ccccc3)CC2)ncn1
- Source
- ZINC000253427448
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 | 2.259 |
| LogS | -3.052 | LogD | 2.394 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.613 |
| HIA | 0.927 | F20 % | 0.991 |
| F30 % | 0.507 | Caco-2 | -5.137 |
| MDCK | -5.306 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.173 | PPB | 68.238 |
| VD | 0.725 | Fu | 1.107 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.645 |
| CYP2A6 substrate | 0.705 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.325 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.676 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.588 | CL | 10.098 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.375 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.44 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.066 | Respiratory Toxicity | 0.112 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.352 | IGC50 | 1.972 |
| LC50FM | -0.995 | LC50DM | 2.089 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.401 | NR-Aromatase | 0.138 |
| NR-ER | 0.497 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.201 |
| SR-ATAD5 | 0.642 | SR-HSE | 0.123 |
| SR-MMP | 0.235 | SR-p53 | 0.215 |
Similar covalent drugs
No similar covalent drugs found for this compound.