Compound information
- Natural Products
- ZC2035237
- Molecular Formula
- C13H10F2N2O
- Molecular Weight
- 248.07611938 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(4-fluorophenyl)urea
- InChI
- InChI=1S/C13H10F2N2O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)
- InChI Key
- VEURDHASKSZBOL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1
- Source
- ZINC000000118151
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 3.61 |
| LogS | -4.345 | LogD | 3.532 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.971 | Pgp substrate | 0.151 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.683 |
| MDCK | -4.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.641 | PPB | 79.552 |
| VD | 0.868 | Fu | 1.751 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.659 | CYP2B6 substrate | 0.497 |
| CYP2C19 inhibitor | 0.833 | CYP2C19 substrate | 0.928 |
| CYP2C8 substrate | 0.945 | CYP2C9 inhibitor | 0.44 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.756 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.832 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.173 | CL | 11.317 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.473 | Rat Oral Acute Toxicity | 0.159 |
| FDAMDD | 0.402 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.931 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.159 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.227 | IGC50 | 3.668 |
| LC50FM | 4.372 | LC50DM | 6.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.942 | NR-Aromatase | 0.122 |
| NR-ER | 0.705 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.598 | SR-ARE | 0.745 |
| SR-ATAD5 | 0.512 | SR-HSE | 0.074 |
| SR-MMP | 0.95 | SR-p53 | 0.721 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.