Compound information
- Natural Products
- ZC196140
- Molecular Formula
- C9H9FN2O
- Molecular Weight
- 180.069891128 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)aziridine-1-carboxamide
- InChI
- InChI=1S/C9H9FN2O/c10-7-3-1-2-4-8(7)11-9(13)12-5-6-12/h1-4H,5-6H2,(H,11,13)
- InChI Key
- IOTOTQMHEGKOPX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CC1
- Source
- ZINC000016450349
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 | 1.475 |
| LogS | -2.218 | LogD | 1.554 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.123 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.917 | Caco-2 | -4.458 |
| MDCK | -4.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.92 | PPB | 65.901 |
| VD | 0.811 | Fu | 0.349 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.395 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.75 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.115 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.022 |
| CYP2C9 substrate | 0.933 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.82 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 7.084 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.094 | Rat Oral Acute Toxicity | 0.386 |
| FDAMDD | 0.178 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.96 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.235 | Respiratory Toxicity | 0.439 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.027 | IGC50 | 2.19 |
| LC50FM | 2.357 | LC50DM | 1.915 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.677 | NR-Aromatase | 0.033 |
| NR-ER | 0.356 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.247 | SR-ARE | 0.469 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.096 |
| SR-MMP | 0.011 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.