Compound information
- Natural Products
- ZC3110351
- Molecular Formula
- C16H12F6N2O
- Molecular Weight
- 362.085382324 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-(p-tolyl)urea
- InChI
- InChI=1S/C16H12F6N2O/c1-9-2-4-12(5-3-9)23-14(25)24-13-7-10(15(17,18)19)6-11(8-13)16(20,21)22/h2-8H,1H3,(H2,23,24,25)
- InChI Key
- MPAXUAWWFVUKFN-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
- Source
- ZINC000006502119
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 4.945 |
| LogS | -6.722 | LogD | 4.038 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.913 | Pgp substrate | 0.407 |
| HIA | 0.98 | F20 % | 0.989 |
| F30 % | 0.951 | Caco-2 | -5.055 |
| MDCK | -4.849 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 100.442 |
| VD | 2.108 | Fu | 2.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.378 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.742 |
| CYP2C8 substrate | 0.419 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.913 |
| CYP2D6 substrate | 0.18 | CYP2E1 substrate | 0.568 |
| CYP3A4 inhibitor | 0.771 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.099 | CL | 11.948 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.205 |
| FDAMDD | 0.645 | Skin Sensitization | 0.073 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.063 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.674 | IGC50 | 3.985 |
| LC50FM | 5.242 | LC50DM | 8.038 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.329 |
| NR-AhR | 0.873 | NR-Aromatase | 0.326 |
| NR-ER | 0.623 | NR-ER-LBD | 0.484 |
| NR-PPAR-gamma | 0.858 | SR-ARE | 0.55 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.067 |
| SR-MMP | 0.968 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.