Compound information
- Natural Products
- ZC1828903
- Molecular Formula
- C20H24FN3O3
- Molecular Weight
- 373.180169848 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H24FN3O3/c1-26-17-7-8-18(19(13-17)27-2)22-20(25)24-11-9-23(10-12-24)14-15-3-5-16(21)6-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
- InChI Key
- YIZVFBKOLOQZOR-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(OC)c1
- Source
- ZINC000020247489
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.04 Å2 | LogP | 3.133 |
| LogS | -3.544 | LogD | 3.528 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.979 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.983 | Caco-2 | -4.554 |
| MDCK | -4.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.708 | PPB | 90.798 |
| VD | 1.589 | Fu | 1.037 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.292 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.701 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.792 | CYP2C19 substrate | 0.898 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.441 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.815 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.904 |
| CYP3A4 inhibitor | 0.611 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.247 | CL | 10.265 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.435 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.787 |
| FDAMDD | 0.174 | Skin Sensitization | 0.935 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.313 | IGC50 | 3.277 |
| LC50FM | 0.295 | LC50DM | -1.685 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.774 | NR-Aromatase | 0.037 |
| NR-ER | 0.384 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.159 | SR-ARE | 0.861 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.076 |
| SR-MMP | 0.015 | SR-p53 | 0.119 |
Similar covalent drugs
No similar covalent drugs found for this compound.