Compound information
- Natural Products
- ZC1828007
- Molecular Formula
- C20H24FN3O3
- Molecular Weight
- 373.180169848 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H24FN3O3/c1-26-17-6-7-18(19(13-17)27-2)22-20(25)24-10-8-23(9-11-24)14-15-4-3-5-16(21)12-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)
- InChI Key
- SJYQDAJKBGOTPF-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(Cc3cccc(F)c3)CC2)c(OC)c1
- Source
- ZINC000020661410
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 | 3.087 |
| LogS | -3.446 | LogD | 3.755 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.977 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.979 | Caco-2 | -4.53 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.942 | PPB | 95.928 |
| VD | 1.764 | Fu | 1.11 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.697 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.884 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.893 | CYP2C9 inhibitor | 0.479 |
| CYP2C9 substrate | 0.185 | CYP2D6 inhibitor | 0.914 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.699 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.423 | CL | 10.107 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.619 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.761 |
| FDAMDD | 0.224 | Skin Sensitization | 0.967 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.347 | IGC50 | 3.583 |
| LC50FM | 1.405 | LC50DM | -1.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.427 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.788 | NR-Aromatase | 0.036 |
| NR-ER | 0.386 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.163 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.078 |
| SR-MMP | 0.012 | SR-p53 | 0.101 |
Similar covalent drugs
No similar covalent drugs found for this compound.