Compound information
- Natural Products
- ZC2204329
- Molecular Formula
- C18H18ClF2N3O
- Molecular Weight
- 365.110646316 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-(2-chloro-4,5-difluoro-phenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18ClF2N3O/c19-14-10-15(20)16(21)11-17(14)22-18(25)24-8-6-23(7-9-24)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,22,25)
- InChI Key
- GVFCESGZTADECV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(F)c(F)cc1Cl)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019372061
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.862 |
| LogS | -4.091 | LogD | 4.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.983 | Pgp substrate | 0.394 |
| HIA | 0.965 | F20 % | 0.983 |
| F30 % | 0.954 | Caco-2 | -4.741 |
| MDCK | -4.633 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.399 | PPB | 95.343 |
| VD | 2.237 | Fu | 1.157 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.194 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.858 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.741 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.911 | CYP2C9 inhibitor | 0.499 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.965 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.142 | CL | 8.125 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.68 |
| FDAMDD | 0.794 | Skin Sensitization | 0.632 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.731 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.977 | IGC50 | 3.643 |
| LC50FM | 1.524 | LC50DM | -0.7 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.686 | NR-Aromatase | 0.035 |
| NR-ER | 0.352 | NR-ER-LBD | 0.318 |
| NR-PPAR-gamma | 0.193 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.112 |
| SR-MMP | 0.024 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.