Compound information
- Natural Products
- ZC274894
- Molecular Formula
- C12H13FN4O
- Molecular Weight
- 248.107339256 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)-3-(2-imidazol-1-ylethyl)urea
- InChI
- InChI=1S/C12H13FN4O/c13-10-1-3-11(4-2-10)16-12(18)15-6-8-17-7-5-14-9-17/h1-5,7,9H,6,8H2,(H2,15,16,18)
- InChI Key
- QWHAFQXKOQZFRQ-UHFFFAOYSA-N
- SMILES
- O=C(NCCn1ccnc1)Nc1ccc(F)cc1
- Source
- ZINC000024367797
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.95 Å2 | LogP | 1.09 |
| LogS | -2.249 | LogD | 1.038 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.112 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.958 | Caco-2 | -4.904 |
| MDCK | -5.23 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.768 | PPB | 60.398 |
| VD | 0.7 | Fu | 0.078 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.41 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.538 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.993 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.66 |
| CYP3A4 inhibitor | 0.555 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.639 | CL | 13.336 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.849 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.46 |
| FDAMDD | 0.487 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.477 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.391 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.14 | IGC50 | 2.082 |
| LC50FM | 1.633 | LC50DM | 1.849 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.579 | NR-Aromatase | 0.135 |
| NR-ER | 0.3 | NR-ER-LBD | 0.256 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.207 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.064 |
| SR-MMP | 0.02 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.