Compound information
- Natural Products
- ZC1208551
- Molecular Formula
- C12H14ClFN2O2
- Molecular Weight
- 272.072783588 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chloro-3-fluoro-phenyl)-3-[[(2R)-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-/m1/s1
- InChI Key
- LNHMPXGYKJPLMP-SECBINFHSA-N
- SMILES
- O=C(NC[C@H]1CCCO1)Nc1ccc(Cl)c(F)c1
- Source
- ZINC000048478517
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 | 2.935 |
| LogS | -3.528 | LogD | 3.133 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.396 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.962 | Caco-2 | -4.797 |
| MDCK | -4.892 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.854 | PPB | 86.718 |
| VD | 0.826 | Fu | 0.933 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.958 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.516 | CYP2C19 substrate | 0.778 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.164 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.962 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.261 | CL | 6.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.265 |
| FDAMDD | 0.483 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.222 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.079 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.188 | IGC50 | 2.735 |
| LC50FM | 3.167 | LC50DM | 4.727 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.179 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.453 | NR-Aromatase | 0.056 |
| NR-ER | 0.33 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.228 | SR-ARE | 0.603 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.065 |
| SR-MMP | 0.169 | SR-p53 | 0.16 |
Similar covalent drugs
No similar covalent drugs found for this compound.