Compound information
- Natural Products
- ZC519512
- Molecular Formula
- C14H14F3N5O2
- Molecular Weight
- 341.109959348 g/mol
- Structure
-
- IUPAC Name
- 2-[(1-phenylpyrazol-4-yl)carbamoylamino]-N-(2,2,2-trifluoroethyl)acetamide
- InChI
- InChI=1S/C14H14F3N5O2/c15-14(16,17)9-19-12(23)7-18-13(24)21-10-6-20-22(8-10)11-4-2-1-3-5-11/h1-6,8H,7,9H2,(H,19,23)(H2,18,21,24)
- InChI Key
- ZVHGSGKDGUOUCI-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)Nc1cnn(-c2ccccc2)c1)NCC(F)(F)F
- Source
- ZINC000071921414
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 88.05 Å2 | LogP | 1.4 |
| LogS | -3.07 | LogD | 2.321 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.064 |
| HIA | 0.962 | F20 % | 0.704 |
| F30 % | 0.535 | Caco-2 | -4.844 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.564 | PPB | 86.914 |
| VD | 0.747 | Fu | 1.32 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.736 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.652 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.602 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.525 | CL | 6.631 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.822 |
| Mutagenicity | 0.063 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.389 | Skin Sensitization | 0.961 |
| Carcinogenicity | 0.438 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.044 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.002 | IGC50 | 2.143 |
| LC50FM | 0.67 | LC50DM | 0.043 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.056 | NR-Aromatase | 0.04 |
| NR-ER | 0.392 | NR-ER-LBD | 0.247 |
| NR-PPAR-gamma | 0.389 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.052 |
| SR-MMP | 0.022 | SR-p53 | 0.076 |
Similar covalent drugs
No similar covalent drugs found for this compound.