Compound information
- Natural Products
- ZC641807
- Molecular Formula
- C12H13F3N2O3
- Molecular Weight
- 290.087826936 g/mol
- Structure
-
- IUPAC Name
- 3-ureidopropyl 4-(trifluoromethyl)benzoate
- InChI
- InChI=1S/C12H13F3N2O3/c13-12(14,15)9-4-2-8(3-5-9)10(18)20-7-1-6-17-11(16)19/h2-5H,1,6-7H2,(H3,16,17,19)
- InChI Key
- NCVFDFJASPVUEW-UHFFFAOYSA-N
- SMILES
- NC(=O)NCCCOC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000096442282
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 2.389 |
| LogS | -2.854 | LogD | 2.283 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.96 |
| HIA | 0.967 | F20 % | 0.06 |
| F30 % | 0.036 | Caco-2 | -4.772 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.329 | PPB | 76.489 |
| VD | 2.689 | Fu | 0.548 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.531 |
| CYP2C19 inhibitor | 0.44 | CYP2C19 substrate | 0.765 |
| CYP2C8 substrate | 0.442 | CYP2C9 inhibitor | 0.099 |
| CYP2C9 substrate | 0.562 | CYP2D6 inhibitor | 0.325 |
| CYP2D6 substrate | 0.922 | CYP2E1 substrate | 0.611 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.177 | CL | 8.845 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.086 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.203 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.25 | IGC50 | 3.396 |
| LC50FM | 3.299 | LC50DM | 3.314 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.022 | NR-Aromatase | 0.037 |
| NR-ER | 0.327 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.255 | SR-ARE | 0.048 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.057 |
| SR-MMP | 0.006 | SR-p53 | 0.051 |
Similar covalent drugs
No similar covalent drugs found for this compound.