Compound information
- Natural Products
- ZC3077376
- Molecular Formula
- C15H9F7N2O
- Molecular Weight
- 366.060310448 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
- InChI
- InChI=1S/C15H9F7N2O/c16-10-1-3-11(4-2-10)23-13(25)24-12-6-8(14(17,18)19)5-9(7-12)15(20,21)22/h1-7H,(H2,23,24,25)
- InChI Key
- BBTZUYWNNHBHRM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000006926412
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 4.73 |
| LogS | -6.567 | LogD | 3.988 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.943 | Pgp substrate | 0.058 |
| HIA | 0.98 | F20 % | 0.991 |
| F30 % | 0.965 | Caco-2 | -5.137 |
| MDCK | -4.873 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 100.543 |
| VD | 2.108 | Fu | 2.436 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.625 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.376 |
| CYP2C19 inhibitor | 0.891 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.407 | CYP2C9 inhibitor | 0.891 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.95 |
| CYP2D6 substrate | 0.167 | CYP2E1 substrate | 0.57 |
| CYP3A4 inhibitor | 0.677 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.066 | CL | 11.99 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.367 |
| FDAMDD | 0.802 | Skin Sensitization | 0.052 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.28 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.113 | IGC50 | 3.624 |
| LC50FM | 5.025 | LC50DM | 8.174 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.335 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.838 | NR-Aromatase | 0.339 |
| NR-ER | 0.627 | NR-ER-LBD | 0.509 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.608 |
| SR-ATAD5 | 0.36 | SR-HSE | 0.065 |
| SR-MMP | 0.968 | SR-p53 | 0.85 |
Similar covalent drugs
No similar covalent drugs found for this compound.