Compound information
- Natural Products
- ZC1525295
- Molecular Formula
- C15H12F6N2O4
- Molecular Weight
- 398.070126184 g/mol
- Structure
-
- IUPAC Name
- [(1R)-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-/m1/s1
- InChI Key
- LXVOUNVLLYYYMW-TYWZFMJISA-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
- ZINC000026098647
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 | 3.45 |
| LogS | -4.632 | LogD | 3.156 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.902 | Pgp substrate | 0.977 |
| HIA | 0.977 | F20 % | 0.988 |
| F30 % | 0.978 | Caco-2 | -5.01 |
| MDCK | -4.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 94.245 |
| VD | 1.792 | Fu | 1.777 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.515 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.261 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.49 |
| CYP2C8 substrate | 0.241 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.246 |
| CYP2D6 substrate | 0.071 | CYP2E1 substrate | 0.739 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.111 | CL | 6.052 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.861 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.886 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.019 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.186 | IGC50 | 3.854 |
| LC50FM | 4.52 | LC50DM | 6.632 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.341 | NR-AR-LBD | 0.463 |
| NR-AhR | 0.01 | NR-Aromatase | 0.1 |
| NR-ER | 0.376 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.886 | SR-ARE | 0.65 |
| SR-ATAD5 | 0.409 | SR-HSE | 0.028 |
| SR-MMP | 0.004 | SR-p53 | 0.776 |
Similar covalent drugs
No similar covalent drugs found for this compound.