Compound information
- Natural Products
- ZC1088581
- Molecular Formula
- C12H10FN3O
- Molecular Weight
- 231.08079016 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)-3-(4-pyridyl)urea
- InChI
- InChI=1S/C12H10FN3O/c13-9-1-3-10(4-2-9)15-12(17)16-11-5-7-14-8-6-11/h1-8H,(H2,14,15,16,17)
- InChI Key
- LWSVUFOPFMPAIG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)Nc1ccc(F)cc1
- Source
- ZINC000015952166
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 2.306 |
| LogS | -3.082 | LogD | 2.398 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.186 | Pgp substrate | 0.013 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.948 | Caco-2 | -4.73 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.812 | PPB | 73.007 |
| VD | 0.615 | Fu | 0.721 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.8 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.545 |
| CYP2C19 inhibitor | 0.899 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.847 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.948 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.857 |
| CYP3A4 inhibitor | 0.102 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.502 | CL | 11.561 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.144 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.625 |
| FDAMDD | 0.336 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.242 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.069 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.358 | IGC50 | 3.06 |
| LC50FM | 3.542 | LC50DM | 5.184 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.949 | NR-Aromatase | 0.288 |
| NR-ER | 0.629 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.493 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.564 | SR-HSE | 0.079 |
| SR-MMP | 0.906 | SR-p53 | 0.646 |
Similar covalent drugs
No similar covalent drugs found for this compound.