Compound information
- Natural Products
- ZC3133508
- Molecular Formula
- C20H16F2N4O2
- Molecular Weight
- 382.124132192 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)-3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]urea
- InChI
- InChI=1S/C20H16F2N4O2/c21-13-1-5-15(6-2-13)23-19(27)25-17-9-11-18(12-10-17)26-20(28)24-16-7-3-14(22)4-8-16/h1-12H,(H2,23,25,27)(H2,24,26,28)
- InChI Key
- FAKBGCODPQIKPC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)Nc1ccc(NC(=O)Nc2ccc(F)cc2)cc1
- Source
- ZINC000012912425
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 82.26 Å2 | LogP | 4.492 |
| LogS | -6.615 | LogD | 3.495 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.876 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.754 | Caco-2 | -5.015 |
| MDCK | -4.933 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 57.62 |
| VD | 0.929 | Fu | 2.418 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.451 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.324 | CYP2B6 substrate | 0.311 |
| CYP2C19 inhibitor | 0.682 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.965 | CYP2C9 inhibitor | 0.279 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.513 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.311 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.224 | CL | 5.89 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.127 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.188 |
| FDAMDD | 0.6 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.094 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.896 | IGC50 | 2.682 |
| LC50FM | 1.407 | LC50DM | 5.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.496 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.974 | NR-Aromatase | 0.049 |
| NR-ER | 0.813 | NR-ER-LBD | 0.618 |
| NR-PPAR-gamma | 0.496 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.632 | SR-HSE | 0.042 |
| SR-MMP | 0.983 | SR-p53 | 0.86 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.