Compound information
- Natural Products
- NACP416
- Molecular Formula
- C15H8Cl2F6N2O
- Molecular Weight
- 415.991787556 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)
- InChI Key
- ABOVRDBEJDIBMZ-UHFFFAOYSA-N
- SMILES
- O=C(NC1=CC=C(Cl)C(=C1)C(F)(F)F)NC2=CC=C(Cl)C(=C2)C(F)(F)F
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0436970
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 11 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.679 |
| LogS | -6.894 | LogD | 3.713 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.621 | Pgp substrate | 0.008 |
| HIA | 0.975 | F20 % | 0.988 |
| F30 % | 0.955 | Caco-2 | -5.486 |
| MDCK | -4.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 101.194 |
| VD | 3.624 | Fu | 2.663 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.819 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.969 |
| CYP2D6 substrate | 0.77 | CYP2E1 substrate | 0.847 |
| CYP3A4 inhibitor | 0.84 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.071 | CL | 9.299 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.068 | Rat Oral Acute Toxicity | 0.307 |
| FDAMDD | 0.924 | Skin Sensitization | 0.067 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.806 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.208 | IGC50 | 4.624 |
| LC50FM | 5.886 | LC50DM | 8.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.84 | NR-Aromatase | 0.669 |
| NR-ER | 0.654 | NR-ER-LBD | 0.632 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.098 |
| SR-MMP | 0.977 | SR-p53 | 0.907 |
Similar covalent drugs
No similar covalent drugs found for this compound.