Compound information
- Natural Products
- ZC3130200
- Molecular Formula
- C15H9ClF6N2O
- Molecular Weight
- 382.030759908 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-chlorophenyl)urea
- InChI
- InChI=1S/C15H9ClF6N2O/c16-11-3-1-2-4-12(11)24-13(25)23-10-6-8(14(17,18)19)5-9(7-10)15(20,21)22/h1-7H,(H2,23,24,25)
- InChI Key
- HAFPEAYKZMIHNE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1Cl
- Source
- ZINC000006926974
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.049 |
| LogS | -6.828 | LogD | 3.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.239 | Pgp substrate | 0.024 |
| HIA | 0.976 | F20 % | 0.987 |
| F30 % | 0.944 | Caco-2 | -5.119 |
| MDCK | -4.858 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 100.599 |
| VD | 2.409 | Fu | 2.556 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.376 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.447 | CYP2C9 inhibitor | 0.92 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.908 |
| CYP2D6 substrate | 0.205 | CYP2E1 substrate | 0.608 |
| CYP3A4 inhibitor | 0.651 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.102 | CL | 11.062 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.097 | Rat Oral Acute Toxicity | 0.263 |
| FDAMDD | 0.895 | Skin Sensitization | 0.14 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.599 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.394 | IGC50 | 4.03 |
| LC50FM | 5.269 | LC50DM | 8.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.319 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.834 | NR-Aromatase | 0.409 |
| NR-ER | 0.624 | NR-ER-LBD | 0.571 |
| NR-PPAR-gamma | 0.876 | SR-ARE | 0.601 |
| SR-ATAD5 | 0.36 | SR-HSE | 0.076 |
| SR-MMP | 0.964 | SR-p53 | 0.856 |
Similar covalent drugs
No similar covalent drugs found for this compound.