Compound information
- Natural Products
- ZC404323
- Molecular Formula
- C9H8F3N3O
- Molecular Weight
- 231.061946536 g/mol
- Structure
-
- IUPAC Name
- N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]prop-2-enamide
- InChI
- InChI=1S/C9H8F3N3O/c1-2-7(16)13-3-6-4-14-8(15-5-6)9(10,11)12/h2,4-5H,1,3H2,(H,13,16)
- InChI Key
- WCNNBPOPGSMTED-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1cnc(C(F)(F)F)nc1
- Source
- ZINC000863971508
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.88 Å2 | LogP | 0.464 |
| LogS | -1.678 | LogD | 1.062 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.192 |
| HIA | 0.958 | F20 % | 0.994 |
| F30 % | 0.953 | Caco-2 | -4.617 |
| MDCK | -4.618 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 63.754 |
| VD | 0.877 | Fu | 0.463 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.118 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.506 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.077 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.156 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.361 | CYP2E1 substrate | 0.297 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.871 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.428 | CL | 7.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.89 | Rat Oral Acute Toxicity | 0.682 |
| FDAMDD | 0.726 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.705 | Respiratory Toxicity | 0.879 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.918 | IGC50 | 2.679 |
| LC50FM | 3.143 | LC50DM | 4.339 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.005 | NR-Aromatase | 0.048 |
| NR-ER | 0.242 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.674 | SR-ARE | 0.402 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.095 |
| SR-MMP | 0.009 | SR-p53 | 0.154 |
Similar covalent drugs
No similar covalent drugs found for this compound.