Compound information
- Natural Products
- ZC81343
- Molecular Formula
- C10H13N3O2
- Molecular Weight
- 207.100776656 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)morpholine-4-carboxamide
- InChI
- InChI=1S/C10H13N3O2/c14-10(13-4-6-15-7-5-13)12-9-2-1-3-11-8-9/h1-3,8H,4-7H2,(H,12,14)
- InChI Key
- YRCHUTAPJVFENZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCOCC1
- Source
- ZINC000000281485
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 0.17 |
| LogS | -0.333 | LogD | 0.456 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.065 |
| HIA | 0.938 | F20 % | 0.986 |
| F30 % | 0.314 | Caco-2 | -4.604 |
| MDCK | -5.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.848 | PPB | 48.181 |
| VD | 0.753 | Fu | 0.108 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.048 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.755 |
| CYP2C19 inhibitor | 0.027 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.59 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.801 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.879 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.75 | CL | 5.133 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.537 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.153 |
| FDAMDD | 0.083 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.864 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.171 | Respiratory Toxicity | 0.037 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.063 | IGC50 | 1.664 |
| LC50FM | 1.839 | LC50DM | -0.168 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.683 | NR-Aromatase | 0.03 |
| NR-ER | 0.359 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.653 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.106 |
| SR-MMP | 0.018 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.