Compound information
- Natural Products
- ZC1164755
- Molecular Formula
- C16H18N4O2
- Molecular Weight
- 298.142975816 g/mol
- Structure
-
- IUPAC Name
- (2S,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-ABAIWWIYSA-N
- SMILES
- COc1cc(NC(=O)N2C[C@@H](C)[C@H]2c2ccccc2)ncn1
- Source
- ZINC000120137375
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 | 3.054 |
| LogS | -3.443 | LogD | 2.319 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.241 | Pgp substrate | 0.279 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.897 | Caco-2 | -4.628 |
| MDCK | -4.84 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.865 | PPB | 82.821 |
| VD | 0.764 | Fu | 1.205 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.175 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.133 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.686 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.864 | CL | 7.74 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.123 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.515 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.186 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.381 | Respiratory Toxicity | 0.38 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.507 | IGC50 | 2.02 |
| LC50FM | 1.831 | LC50DM | 3.494 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.796 | NR-Aromatase | 0.273 |
| NR-ER | 0.355 | NR-ER-LBD | 0.261 |
| NR-PPAR-gamma | 0.246 | SR-ARE | 0.138 |
| SR-ATAD5 | 0.589 | SR-HSE | 0.06 |
| SR-MMP | 0.184 | SR-p53 | 0.181 |
Similar covalent drugs
No similar covalent drugs found for this compound.