Compound information
- Natural Products
- ZC1897905
- Molecular Formula
- C18H21N3O3
- Molecular Weight
- 327.158291532 g/mol
- Structure
-
- IUPAC Name
- N-[6-(3-ethylphenoxy)-3-pyridyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C18H21N3O3/c1-2-14-4-3-5-16(12-14)24-17-7-6-15(13-19-17)20-18(22)21-8-10-23-11-9-21/h3-7,12-13H,2,8-11H2,1H3,(H,20,22)
- InChI Key
- NMSHONUDGBZSNP-UHFFFAOYSA-N
- SMILES
- CCc1cccc(Oc2ccc(NC(=O)N3CCOCC3)cn2)c1
- Source
- ZINC000048311621
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.69 Å2 | LogP | 3.32 |
| LogS | -4.105 | LogD | 3.181 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.247 |
| HIA | 0.959 | F20 % | 0.971 |
| F30 % | 0.13 | Caco-2 | -4.633 |
| MDCK | -5.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.2 | PPB | 100.121 |
| VD | 1.142 | Fu | 1.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.739 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.608 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.004 | CYP2D6 inhibitor | 0.313 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.113 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 7.915 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.115 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.424 | Skin Sensitization | 0.937 |
| Carcinogenicity | 0.703 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.439 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 3.684 |
| LC50FM | 3.815 | LC50DM | 2.136 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.82 | NR-Aromatase | 0.492 |
| NR-ER | 0.757 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.273 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.169 |
| SR-MMP | 0.809 | SR-p53 | 0.407 |
Similar covalent drugs
No similar covalent drugs found for this compound.