Compound information
- Natural Products
- ZC1161109
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- (2R,3S)-N-(6-methoxypyrimidin-4-yl)-3-methyl-2-phenyl-azetidine-1-carboxamide
- InChI
- InChI=1S/C16H18N4O2/c1-11-9-20(15(11)12-6-4-3-5-7-12)16(21)19-13-8-14(22-2)18-10-17-13/h3-8,10-11,15H,9H2,1-2H3,(H,17,18,19,21)/t11-,15+/m0/s1
- InChI Key
- ZMFPYIOJUZPJTR-XHDPSFHLSA-N
- SMILES
- COc1cc(NC(=O)N2C[C@H](C)[C@@H]2c2ccccc2)ncn1
- Source
- ZINC000120137854
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.35 Å2 | LogP | 3.03 |
| LogS | -2.881 | LogD | 2.517 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.031 |
| HIA | 0.966 | F20 % | 0.996 |
| F30 % | 0.903 | Caco-2 | -4.532 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.306 | PPB | 56.712 |
| VD | 0.67 | Fu | 1.069 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.886 | CYP2B6 substrate | 0.791 |
| CYP2C19 inhibitor | 0.376 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.592 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.829 | CL | 10.212 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.144 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.54 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.295 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.451 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.524 | IGC50 | 1.779 |
| LC50FM | 1.317 | LC50DM | 3.459 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.754 | NR-Aromatase | 0.071 |
| NR-ER | 0.342 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.255 | SR-ARE | 0.191 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.063 |
| SR-MMP | 0.129 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.