Compound information
- Natural Products
- ZC2379042
- Molecular Formula
- C12H12F6N2O
- Molecular Weight
- 314.085382324 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-propyl-urea
- InChI
- InChI=1S/C12H12F6N2O/c1-2-3-19-10(21)20-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-6H,2-3H2,1H3,(H2,19,20,21)
- InChI Key
- VKDDLGQEGYOWJZ-UHFFFAOYSA-N
- SMILES
- CCCNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002582405
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 3.945 |
| LogS | -4.634 | LogD | 4.199 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.328 | Pgp substrate | 0.715 |
| HIA | 0.968 | F20 % | 0.963 |
| F30 % | 0.845 | Caco-2 | -5.209 |
| MDCK | -4.902 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 96.321 |
| VD | 2.874 | Fu | 2.179 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.867 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.728 | CYP2B6 substrate | 0.3 |
| CYP2C19 inhibitor | 0.794 | CYP2C19 substrate | 0.59 |
| CYP2C8 substrate | 0.236 | CYP2C9 inhibitor | 0.806 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.766 |
| CYP2D6 substrate | 0.202 | CYP2E1 substrate | 0.37 |
| CYP3A4 inhibitor | 0.485 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.112 | CL | 11.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.83 | Skin Sensitization | 0.057 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.265 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.791 | IGC50 | 3.709 |
| LC50FM | 4.401 | LC50DM | 7.677 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.286 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.248 | NR-Aromatase | 0.185 |
| NR-ER | 0.308 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.697 | SR-ARE | 0.38 |
| SR-ATAD5 | 0.334 | SR-HSE | 0.054 |
| SR-MMP | 0.624 | SR-p53 | 0.659 |
Similar covalent drugs
No similar covalent drugs found for this compound.