Compound information
- Natural Products
- ZC1203052
- Molecular Formula
- C12H14ClFN2O2
- Molecular Weight
- 272.072783588 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chloro-3-fluoro-phenyl)-3-[[(2S)-tetrahydrofuran-2-yl]methyl]urea
- InChI
- InChI=1S/C12H14ClFN2O2/c13-10-4-3-8(6-11(10)14)16-12(17)15-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,17)/t9-/m0/s1
- InChI Key
- LNHMPXGYKJPLMP-VIFPVBQESA-N
- SMILES
- O=C(NC[C@@H]1CCCO1)Nc1ccc(Cl)c(F)c1
- Source
- ZINC000048478516
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 2.873 |
| LogS | -3.286 | LogD | 3.262 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.361 | Pgp substrate | 0.005 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.94 | Caco-2 | -4.717 |
| MDCK | -4.879 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.463 | PPB | 91.244 |
| VD | 0.864 | Fu | 1.109 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.815 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.833 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.699 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.299 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.126 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.222 | CL | 8.828 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.251 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.277 | Rat Oral Acute Toxicity | 0.221 |
| FDAMDD | 0.475 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.537 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.123 | Respiratory Toxicity | 0.145 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.073 | IGC50 | 2.887 |
| LC50FM | 2.913 | LC50DM | 4.334 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.647 | NR-Aromatase | 0.087 |
| NR-ER | 0.381 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.483 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.078 |
| SR-MMP | 0.254 | SR-p53 | 0.382 |
Similar covalent drugs
No similar covalent drugs found for this compound.