Compound information
- Natural Products
- ZC273607
- Molecular Formula
- C11H13FN2O2
- Molecular Weight
- 224.096105876 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)morpholine-4-carboxamide
- InChI
- InChI=1S/C11H13FN2O2/c12-9-2-1-3-10(8-9)13-11(15)14-4-6-16-7-5-14/h1-3,8H,4-7H2,(H,13,15)
- InChI Key
- CJRBLOUYWXBIHL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCOCC1
- Source
- ZINC000003194685
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 1.489 |
| LogS | -2.021 | LogD | 1.775 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.05 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.937 | Caco-2 | -4.59 |
| MDCK | -5.099 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 75.45 |
| VD | 0.783 | Fu | 0.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.028 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.257 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.158 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.386 | CL | 5.425 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.099 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.946 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.166 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.089 | IGC50 | 2.087 |
| LC50FM | 2.45 | LC50DM | 2.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.712 | NR-Aromatase | 0.044 |
| NR-ER | 0.412 | NR-ER-LBD | 0.295 |
| NR-PPAR-gamma | 0.213 | SR-ARE | 0.753 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.09 |
| SR-MMP | 0.02 | SR-p53 | 0.036 |
Similar covalent drugs
No similar covalent drugs found for this compound.