Compound information
- Natural Products
- ZC1159526
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- (2R,3R)-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-/m1/s1
- InChI Key
- ZMFPYIOJUZPJTR-IAQYHMDHSA-N
- SMILES
- COc1cc(NC(=O)N2C[C@@H](C)[C@@H]2c2ccccc2)ncn1
- Source
- ZINC000120137687
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 | 2.981 |
| LogS | -2.905 | LogD | 2.403 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.199 | Pgp substrate | 0.013 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.923 | Caco-2 | -4.603 |
| MDCK | -4.837 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 78.096 |
| VD | 0.751 | Fu | 1.107 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.341 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.827 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.87 | CL | 7.833 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.515 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.082 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.606 | Respiratory Toxicity | 0.324 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.413 | IGC50 | 2.057 |
| LC50FM | 1.979 | LC50DM | 3.834 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.751 | NR-Aromatase | 0.062 |
| NR-ER | 0.326 | NR-ER-LBD | 0.252 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.111 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.055 |
| SR-MMP | 0.141 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.