Compound information
- Natural Products
- ZC178802
- Molecular Formula
- C9H9FN2O
- Molecular Weight
- 180.069891128 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)aziridine-1-carboxamide
- InChI
- InChI=1S/C9H9FN2O/c10-7-1-3-8(4-2-7)11-9(13)12-5-6-12/h1-4H,5-6H2,(H,11,13)
- InChI Key
- BCGJNVMSWOITSZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CC1
- Source
- ZINC000002166111
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.11 Å2 | LogP | 1.556 |
| LogS | -2.172 | LogD | 1.772 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.153 | Pgp substrate | 0.166 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.977 | Caco-2 | -4.589 |
| MDCK | -4.9 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.901 | PPB | 64.75 |
| VD | 1.02 | Fu | 0.421 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.656 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.235 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.931 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.557 | CL | 8.574 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.211 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.144 | Rat Oral Acute Toxicity | 0.24 |
| FDAMDD | 0.24 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.982 | Eye Corrosion | 0.067 |
| Eye Irritation | 0.471 | Respiratory Toxicity | 0.466 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.056 | IGC50 | 2.418 |
| LC50FM | 1.531 | LC50DM | 2.208 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.887 | NR-Aromatase | 0.037 |
| NR-ER | 0.448 | NR-ER-LBD | 0.314 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.656 |
| SR-ATAD5 | 0.435 | SR-HSE | 0.088 |
| SR-MMP | 0.053 | SR-p53 | 0.117 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.