Compound information
- Natural Products
- ZC1105586
- Molecular Formula
- C16H18N4O3
- Molecular Weight
- 314.137890436 g/mol
- Structure
-
- IUPAC Name
- (2R)-N-(6-methoxypyrimidin-4-yl)-2-phenyl-morpholine-4-carboxamide
- InChI
- InChI=1S/C16H18N4O3/c1-22-15-9-14(17-11-18-15)19-16(21)20-7-8-23-13(10-20)12-5-3-2-4-6-12/h2-6,9,11,13H,7-8,10H2,1H3,(H,17,18,19,21)/t13-/m0/s1
- InChI Key
- AOJDVGJFEPBGRH-ZDUSSCGKSA-N
- SMILES
- COc1cc(NC(=O)N2CCO[C@H](c3ccccc3)C2)ncn1
- Source
- ZINC000272788362
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 76.58 Å2 | LogP | 1.95 |
| LogS | -2.906 | LogD | 1.96 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.021 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.938 | Caco-2 | -4.588 |
| MDCK | -4.896 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.884 | PPB | 71.339 |
| VD | 0.816 | Fu | 1.02 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.345 | CYP2C19 substrate | 0.825 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.908 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.595 | CL | 5.021 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.219 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.073 |
| FDAMDD | 0.256 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.875 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.245 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.431 | IGC50 | 2.274 |
| LC50FM | -1.199 | LC50DM | 0.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.735 | NR-Aromatase | 0.065 |
| NR-ER | 0.458 | NR-ER-LBD | 0.253 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.579 |
| SR-ATAD5 | 0.726 | SR-HSE | 0.099 |
| SR-MMP | 0.046 | SR-p53 | 0.225 |
Similar covalent drugs
No similar covalent drugs found for this compound.