Compound information
- Natural Products
- ZC3108046
- Molecular Formula
- C16H14ClF3N2O2
- Molecular Weight
- 358.069590028 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methoxy-2-methyl-phenyl)urea
- InChI
- InChI=1S/C16H14ClF3N2O2/c1-9-7-11(24-2)4-6-14(9)22-15(23)21-10-3-5-13(17)12(8-10)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)
- InChI Key
- GCDMBVVHFBCJMQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1
- Source
- ZINC000051355954
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 4.6 |
| LogS | -6.003 | LogD | 3.833 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.015 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.958 | Caco-2 | -5.068 |
| MDCK | -4.809 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 99.704 |
| VD | 1.59 | Fu | 2.166 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.748 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.947 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.592 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.257 | CL | 10.891 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.81 | Skin Sensitization | 0.815 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.828 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.135 | IGC50 | 4.032 |
| LC50FM | 5.617 | LC50DM | 7.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.522 | NR-AR-LBD | 0.323 |
| NR-AhR | 0.915 | NR-Aromatase | 0.573 |
| NR-ER | 0.676 | NR-ER-LBD | 0.567 |
| NR-PPAR-gamma | 0.762 | SR-ARE | 0.734 |
| SR-ATAD5 | 0.476 | SR-HSE | 0.066 |
| SR-MMP | 0.932 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.