Compound information
- Natural Products
- ZC3134622
- Molecular Formula
- C14H9BrClF3N2O
- Molecular Weight
- 391.953887348 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C14H9BrClF3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
- InChI Key
- FYKRQZIQTIMSMT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Br)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000017080461
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.116 |
| LogS | -6.463 | LogD | 3.762 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.92 | Pgp substrate | 0.211 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.979 | Caco-2 | -4.921 |
| MDCK | -4.814 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 98.736 |
| VD | 0.983 | Fu | 2.276 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.771 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.869 | CYP2C9 inhibitor | 0.819 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.977 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.927 |
| CYP3A4 inhibitor | 0.21 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.165 | CL | 8.214 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.246 |
| FDAMDD | 0.84 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.749 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.189 | IGC50 | 4.499 |
| LC50FM | 5.608 | LC50DM | 7.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.262 |
| NR-AhR | 0.927 | NR-Aromatase | 0.614 |
| NR-ER | 0.679 | NR-ER-LBD | 0.57 |
| NR-PPAR-gamma | 0.809 | SR-ARE | 0.773 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.093 |
| SR-MMP | 0.975 | SR-p53 | 0.867 |
Similar covalent drugs
No similar covalent drugs found for this compound.