Compound information
- Natural Products
- ZC459202
- Molecular Formula
- C14H16FN5O
- Molecular Weight
- 289.133888352 g/mol
- Structure
-
- IUPAC Name
- N-(2-fluorophenyl)-4-(1H-imidazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C14H16FN5O/c15-11-3-1-2-4-12(11)18-14(21)20-9-7-19(8-10-20)13-16-5-6-17-13/h1-6H,7-10H2,(H,16,17)(H,18,21)
- InChI Key
- HSQHTDBXFVFMCK-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(c2ncc[nH]2)CC1
- Source
- ZINC000253428053
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.26 Å2 | LogP | 1.784 |
| LogS | -3.286 | LogD | 2.324 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.994 |
| HIA | 0.953 | F20 % | 0.992 |
| F30 % | 0.946 | Caco-2 | -4.998 |
| MDCK | -5.196 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 87.521 |
| VD | 0.534 | Fu | 0.544 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.288 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.493 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.702 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.237 |
| CYP2C9 substrate | 0.818 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.839 | CL | 3.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.187 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.507 |
| FDAMDD | 0.362 | Skin Sensitization | 0.915 |
| Carcinogenicity | 0.699 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.9 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.262 | IGC50 | 2.092 |
| LC50FM | -1.335 | LC50DM | -3.447 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.808 | NR-Aromatase | 0.029 |
| NR-ER | 0.435 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.778 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.077 |
| SR-MMP | 0.015 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.