Compound information
- Natural Products
- ZC1721052
- Molecular Formula
- C15H15FN2O3
- Molecular Weight
- 290.10667056 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)urea
- InChI
- InChI=1S/C15H15FN2O3/c1-20-13-7-12(8-14(9-13)21-2)18-15(19)17-11-5-3-10(16)4-6-11/h3-9H,1-2H3,(H2,17,18,19)
- InChI Key
- IPWDDALZXUJKQA-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)Nc2ccc(F)cc2)cc(OC)c1
- Source
- ZINC000006641225
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 3.588 |
| LogS | -4.524 | LogD | 3.605 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.173 | Pgp substrate | 0.028 |
| HIA | 0.972 | F20 % | 0.993 |
| F30 % | 0.948 | Caco-2 | -4.798 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.536 | PPB | 95.618 |
| VD | 0.68 | Fu | 1.772 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.435 | CYP2B6 substrate | 0.515 |
| CYP2C19 inhibitor | 0.951 | CYP2C19 substrate | 0.949 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.819 |
| CYP2C9 substrate | 0.046 | CYP2D6 inhibitor | 0.972 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.426 |
| CYP3A4 inhibitor | 0.969 | CYP3A4 substrate | 0.85 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 13.206 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.648 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.363 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.064 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.806 | IGC50 | 3.305 |
| LC50FM | 4.608 | LC50DM | 6.495 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.95 | NR-Aromatase | 0.114 |
| NR-ER | 0.72 | NR-ER-LBD | 0.42 |
| NR-PPAR-gamma | 0.38 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.066 |
| SR-MMP | 0.493 | SR-p53 | 0.664 |
Similar covalent drugs
No similar covalent drugs found for this compound.