Compound information
- Natural Products
- ZC1533884
- Molecular Formula
- C15H12F6N2O4
- Molecular Weight
- 398.070126184 g/mol
- Structure
-
- IUPAC Name
- [(1S)-1-methyl-2-oxo-2-ureido-ethyl] (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoate
- InChI
- InChI=1S/C15H12F6N2O4/c1-7(12(25)23-13(22)26)27-11(24)3-2-8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h2-7H,1H3,(H3,22,23,25,26)/b3-2+/t7-/m0/s1
- InChI Key
- LXVOUNVLLYYYMW-AIYRYJHASA-N
- SMILES
- C[C@H](OC(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NC(N)=O
- Source
- ZINC000026098653
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 1 |
| Heteroatom Count | 12 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.49 Å2 | LogP | 3.471 |
| LogS | -5.076 | LogD | 2.973 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.938 |
| HIA | 0.978 | F20 % | 0.985 |
| F30 % | 0.981 | Caco-2 | -4.985 |
| MDCK | -4.927 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 96.113 |
| VD | 2.742 | Fu | 1.878 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.402 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.328 |
| CYP2C19 inhibitor | 0.104 | CYP2C19 substrate | 0.464 |
| CYP2C8 substrate | 0.189 | CYP2C9 inhibitor | 0.093 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.158 |
| CYP2D6 substrate | 0.104 | CYP2E1 substrate | 0.561 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.9 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.092 | CL | 6.16 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.565 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.903 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.025 | Respiratory Toxicity | 0.044 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.047 | IGC50 | 3.733 |
| LC50FM | 4.295 | LC50DM | 7.049 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.467 |
| NR-AhR | 0.01 | NR-Aromatase | 0.208 |
| NR-ER | 0.422 | NR-ER-LBD | 0.493 |
| NR-PPAR-gamma | 0.937 | SR-ARE | 0.614 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.039 |
| SR-MMP | 0.004 | SR-p53 | 0.869 |
Similar covalent drugs
No similar covalent drugs found for this compound.