Compound information
- Natural Products
- ZC3134276
- Molecular Formula
- C15H9ClF6N2O
- Molecular Weight
- 382.030759908 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-chlorophenyl)urea
- InChI
- InChI=1S/C15H9ClF6N2O/c16-10-1-3-11(4-2-10)23-13(25)24-12-6-8(14(17,18)19)5-9(7-12)15(20,21)22/h1-7H,(H2,23,24,25)
- InChI Key
- ZVDYVZCAQJBYGH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000001996563
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 | 5.152 |
| LogS | -6.859 | LogD | 3.82 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.754 | Pgp substrate | 0.047 |
| HIA | 0.978 | F20 % | 0.988 |
| F30 % | 0.953 | Caco-2 | -5.142 |
| MDCK | -4.865 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 100.928 |
| VD | 2.047 | Fu | 2.504 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.722 | CYP2B6 substrate | 0.38 |
| CYP2C19 inhibitor | 0.935 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.401 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.965 |
| CYP2D6 substrate | 0.164 | CYP2E1 substrate | 0.552 |
| CYP3A4 inhibitor | 0.66 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.08 | CL | 11.471 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.301 |
| FDAMDD | 0.786 | Skin Sensitization | 0.076 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.411 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.387 | IGC50 | 3.885 |
| LC50FM | 5.295 | LC50DM | 8.1 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.873 | NR-Aromatase | 0.402 |
| NR-ER | 0.642 | NR-ER-LBD | 0.54 |
| NR-PPAR-gamma | 0.872 | SR-ARE | 0.625 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.075 |
| SR-MMP | 0.975 | SR-p53 | 0.876 |
Similar covalent drugs
No similar covalent drugs found for this compound.