Compound information
- Natural Products
- ZC3069323
- Molecular Formula
- C16H14ClF3N2O
- Molecular Weight
- 342.074675408 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,4-dimethylphenyl)urea
- InChI
- InChI=1S/C16H14ClF3N2O/c1-9-3-4-11(7-10(9)2)21-15(23)22-12-5-6-14(17)13(8-12)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)
- InChI Key
- IGXJFLXNYNUOBV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C
- Source
- ZINC000051354193
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.18 |
| LogS | -6.398 | LogD | 3.973 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.67 | Pgp substrate | 0.496 |
| HIA | 0.972 | F20 % | 0.989 |
| F30 % | 0.972 | Caco-2 | -5.357 |
| MDCK | -4.645 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 100.533 |
| VD | 1.189 | Fu | 2.269 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.822 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.887 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.726 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.209 | CL | 8.628 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.69 | Skin Sensitization | 0.588 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.274 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.936 | IGC50 | 4.288 |
| LC50FM | 5.641 | LC50DM | 7.659 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.41 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.934 | NR-Aromatase | 0.709 |
| NR-ER | 0.648 | NR-ER-LBD | 0.55 |
| NR-PPAR-gamma | 0.772 | SR-ARE | 0.749 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.066 |
| SR-MMP | 0.968 | SR-p53 | 0.848 |
Similar covalent drugs
No similar covalent drugs found for this compound.