Compound information
- Natural Products
- ZC3117739
- Molecular Formula
- C16H9F9N2O
- Molecular Weight
- 416.057116888 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C16H9F9N2O/c17-14(18,19)8-2-1-3-11(5-8)26-13(28)27-12-6-9(15(20,21)22)4-10(7-12)16(23,24)25/h1-7H,(H2,26,27,28)
- InChI Key
- NRTNVBVDGFFOPA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000100688900
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 12 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.303 |
| LogS | -7.055 | LogD | 3.886 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.677 | Pgp substrate | 0.152 |
| HIA | 0.982 | F20 % | 0.975 |
| F30 % | 0.927 | Caco-2 | -5.421 |
| MDCK | -4.992 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 101.419 |
| VD | 2.819 | Fu | 2.906 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.705 | CYP2B6 substrate | 0.216 |
| CYP2C19 inhibitor | 0.707 | CYP2C19 substrate | 0.482 |
| CYP2C8 substrate | 0.19 | CYP2C9 inhibitor | 0.971 |
| CYP2C9 substrate | 0.002 | CYP2D6 inhibitor | 0.912 |
| CYP2D6 substrate | 0.033 | CYP2E1 substrate | 0.343 |
| CYP3A4 inhibitor | 0.657 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.029 | CL | 11.332 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.108 | Rat Oral Acute Toxicity | 0.524 |
| FDAMDD | 0.868 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.515 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.134 | IGC50 | 4.162 |
| LC50FM | 5.341 | LC50DM | 8.327 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.235 | NR-AR-LBD | 0.305 |
| NR-AhR | 0.621 | NR-Aromatase | 0.22 |
| NR-ER | 0.608 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.522 |
| SR-ATAD5 | 0.283 | SR-HSE | 0.069 |
| SR-MMP | 0.968 | SR-p53 | 0.843 |
Similar covalent drugs
No similar covalent drugs found for this compound.