Compound information
- Natural Products
- ZC3069326
- Molecular Formula
- C16H14ClF3N2O
- Molecular Weight
- 342.074675408 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-ethylphenyl)urea
- InChI
- InChI=1S/C16H14ClF3N2O/c1-2-10-3-5-11(6-4-10)21-15(23)22-12-7-8-14(17)13(9-12)16(18,19)20/h3-9H,2H2,1H3,(H2,21,22,23)
- InChI Key
- RMKWMNLLKPNSLC-UHFFFAOYSA-N
- SMILES
- CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
- Source
- ZINC000096171147
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 23 | Ring Count | 2 |
Heteroatom Count | 7 | Rotatable Bond Count | 3 |
Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
Topological Polar Surface Area | 41.13 Å2 | LogP | 5.189 |
LogS | -6.494 | LogD | 3.891 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.884 | Pgp substrate | 0.015 |
HIA | 0.967 | F20 % | 0.993 |
F30 % | 0.964 | Caco-2 | -4.977 |
MDCK | -4.734 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.017 | PPB | 100.126 |
VD | 1.274 | Fu | 2.482 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.773 |
CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.646 |
CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.933 |
CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.77 |
CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.956 |
CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.792 |
CYP3A4 inhibitor | 0.192 | CYP3A4 substrate | 1.0 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.238 | CL | 9.483 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.011 | Hepatotoxicity | 0.999 |
Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.079 |
FDAMDD | 0.654 | Skin Sensitization | 0.593 |
Carcinogenicity | 0.009 | Eye Corrosion | 0.003 |
Eye Irritation | 0.003 | Respiratory Toxicity | 0.577 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 2.024 | IGC50 | 4.333 |
LC50FM | 5.581 | LC50DM | 7.553 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.394 | NR-AR-LBD | 0.273 |
NR-AhR | 0.91 | NR-Aromatase | 0.738 |
NR-ER | 0.691 | NR-ER-LBD | 0.572 |
NR-PPAR-gamma | 0.815 | SR-ARE | 0.761 |
SR-ATAD5 | 0.457 | SR-HSE | 0.08 |
SR-MMP | 0.972 | SR-p53 | 0.854 |
Similar covalent drugs
No similar covalent drugs found for this compound.