Compound information
- Natural Products
- ZC192302
- Molecular Formula
- C7H5FN4O
- Molecular Weight
- 180.044739 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)triazirine-1-carboxamide
- InChI
- InChI=1S/C7H5FN4O/c8-5-1-3-6(4-2-5)9-7(13)12-10-11-12/h1-4H,(H,9,13)
- InChI Key
- SSCUEGHVZWNNPB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1N=N1
- Source
- ZINC000000401685
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.83 Å2 | LogP | 2.402 |
| LogS | -3.829 | LogD | 2.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.151 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.917 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 60.2 |
| VD | 0.671 | Fu | 0.521 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.834 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.081 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.359 | CYP2D6 inhibitor | 0.092 |
| CYP2D6 substrate | 0.818 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.963 | CL | 2.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.796 | Rat Oral Acute Toxicity | 0.991 |
| FDAMDD | 0.573 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.86 | Respiratory Toxicity | 0.94 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.96 | IGC50 | 1.89 |
| LC50FM | 3.725 | LC50DM | 5.712 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.927 | NR-Aromatase | 0.098 |
| NR-ER | 0.48 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.499 | SR-ARE | 0.598 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.148 |
| SR-MMP | 0.397 | SR-p53 | 0.516 |
Similar covalent drugs
No similar covalent drugs found for this compound.