Compound information
- Natural Products
- ZC2939106
- Molecular Formula
- C22H23FN4OS
- Molecular Weight
- 410.157660576 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)thiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C22H23FN4OS/c1-15-11-16(2)13-19(12-15)24-21(28)26-7-9-27(10-8-26)22-25-20(14-29-22)17-3-5-18(23)6-4-17/h3-6,11-14H,7-10H2,1-2H3,(H,24,28)
- InChI Key
- XTXPVFJALLBERH-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)cc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1
- Source
- ZINC000001337197
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 5.467 |
| LogS | -5.879 | LogD | 5.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.08 |
| HIA | 0.974 | F20 % | 0.991 |
| F30 % | 0.985 | Caco-2 | -4.631 |
| MDCK | -5.337 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.046 | PPB | 96.989 |
| VD | 1.549 | Fu | 1.913 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.538 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.478 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.875 | CYP2C9 inhibitor | 0.738 |
| CYP2C9 substrate | 0.868 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.516 | CYP2E1 substrate | 0.338 |
| CYP3A4 inhibitor | 0.889 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.163 | CL | 2.964 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.774 | Hepatotoxicity | 0.95 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.659 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.882 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.559 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.125 | IGC50 | 3.99 |
| LC50FM | 1.726 | LC50DM | -2.753 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.757 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.913 | NR-Aromatase | 0.081 |
| NR-ER | 0.758 | NR-ER-LBD | 0.455 |
| NR-PPAR-gamma | 0.782 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.137 |
| SR-MMP | 0.916 | SR-p53 | 0.639 |
Similar covalent drugs
No similar covalent drugs found for this compound.