Compound information
- Natural Products
- ZC3063719
- Molecular Formula
- C15H10F6N2O
- Molecular Weight
- 348.06973226 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-phenyl-urea
- InChI
- InChI=1S/C15H10F6N2O/c16-14(17,18)9-6-10(15(19,20)21)8-12(7-9)23-13(24)22-11-4-2-1-3-5-11/h1-8H,(H2,22,23,24)
- InChI Key
- FCSLACXMLJUADJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000004542307
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | 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 | 4.592 |
| LogS | -6.33 | LogD | 4.004 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.289 | Pgp substrate | 0.039 |
| HIA | 0.977 | F20 % | 0.988 |
| F30 % | 0.938 | Caco-2 | -5.038 |
| MDCK | -4.85 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 99.646 |
| VD | 1.733 | Fu | 2.532 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.401 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.441 | CYP2C9 inhibitor | 0.982 |
| CYP2C9 substrate | 0.028 | CYP2D6 inhibitor | 0.983 |
| CYP2D6 substrate | 0.192 | CYP2E1 substrate | 0.513 |
| CYP3A4 inhibitor | 0.417 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.118 | CL | 12.984 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.773 | Skin Sensitization | 0.509 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.465 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.315 | IGC50 | 3.778 |
| LC50FM | 4.983 | LC50DM | 7.936 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.859 | NR-Aromatase | 0.32 |
| NR-ER | 0.667 | NR-ER-LBD | 0.504 |
| NR-PPAR-gamma | 0.827 | SR-ARE | 0.589 |
| SR-ATAD5 | 0.354 | SR-HSE | 0.078 |
| SR-MMP | 0.964 | SR-p53 | 0.82 |
Similar covalent drugs
No similar covalent drugs found for this compound.