Compound information
- Natural Products
- ZC1106527
- Molecular Formula
- C16H18N4O3
- Molecular Weight
- 314.137890436 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m1/s1
- InChI Key
- AOJDVGJFEPBGRH-CYBMUJFWSA-N
- SMILES
- COc1cc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)ncn1
- Source
- ZINC000272788357
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 | 1.983 |
| LogS | -2.901 | LogD | 2.101 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.191 | Pgp substrate | 0.015 |
| HIA | 0.965 | F20 % | 0.995 |
| F30 % | 0.906 | Caco-2 | -4.632 |
| MDCK | -4.936 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.691 | PPB | 68.585 |
| VD | 0.835 | Fu | 0.885 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.645 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.913 | CYP2E1 substrate | 0.858 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.486 | CL | 7.863 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.404 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.352 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.076 | Respiratory Toxicity | 0.319 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.511 | IGC50 | 1.909 |
| LC50FM | -1.332 | LC50DM | -0.98 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.231 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.803 | NR-Aromatase | 0.141 |
| NR-ER | 0.701 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.533 |
| SR-ATAD5 | 0.779 | SR-HSE | 0.101 |
| SR-MMP | 0.172 | SR-p53 | 0.389 |
Similar covalent drugs
No similar covalent drugs found for this compound.