Compound information
- Natural Products
- ZC1540248
- Molecular Formula
- C19H20N6O3
- Molecular Weight
- 380.1596885 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H20N6O3/c1-27-16-11-15(20-12-21-16)22-19(26)25-9-7-14(8-10-25)18-23-17(24-28-18)13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,20,21,22,26)
- InChI Key
- WQVFYEFCVNIQPV-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)ncn1
- Source
- ZINC000378636237
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 106.27 Å2 | LogP | 3.106 |
| LogS | -4.181 | LogD | 3.031 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.184 | Pgp substrate | 0.014 |
| HIA | 0.973 | F20 % | 0.996 |
| F30 % | 0.97 | Caco-2 | -4.368 |
| MDCK | -5.04 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.29 | PPB | 96.524 |
| VD | 1.085 | Fu | 1.755 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.847 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.17 | CYP2B6 substrate | 0.538 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.475 | CYP2C9 inhibitor | 0.459 |
| CYP2C9 substrate | 0.421 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.147 |
| CYP3A4 inhibitor | 0.138 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.702 | CL | 7.336 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.59 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.297 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.179 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.818 | IGC50 | 2.951 |
| LC50FM | -2.651 | LC50DM | 0.976 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.614 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.761 | NR-Aromatase | 0.047 |
| NR-ER | 0.707 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.683 | SR-ARE | 0.926 |
| SR-ATAD5 | 0.746 | SR-HSE | 0.071 |
| SR-MMP | 0.025 | SR-p53 | 0.354 |
Similar covalent drugs
No similar covalent drugs found for this compound.