Compound information
- Natural Products
- ZC3067990
- Molecular Formula
- C15H12ClF3N2O
- Molecular Weight
- 328.059025344 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(o-tolyl)urea
- InChI
- InChI=1S/C15H12ClF3N2O/c1-9-4-2-3-5-13(9)21-14(22)20-10-6-7-12(16)11(8-10)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
- InChI Key
- SCKXOOJZTRQSHD-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000020031828
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 4.57 |
| LogS | -5.821 | LogD | 3.974 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.181 | Pgp substrate | 0.014 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.968 | Caco-2 | -5.053 |
| MDCK | -4.646 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 99.279 |
| VD | 1.451 | Fu | 2.274 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.746 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.914 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.342 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.262 | CL | 9.471 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.712 | Skin Sensitization | 0.839 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.708 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.345 | IGC50 | 3.726 |
| LC50FM | 5.126 | LC50DM | 7.324 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.905 | NR-Aromatase | 0.426 |
| NR-ER | 0.612 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.741 | SR-ARE | 0.688 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.082 |
| SR-MMP | 0.953 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.