Compound information
- Natural Products
- ZC1125396
- Molecular Formula
- C23H25N3O3
- Molecular Weight
- 391.18959166 g/mol
- Structure
-
- IUPAC Name
- N-[[4-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C23H25N3O3/c1-3-21(27)24-16-18-6-10-20(11-7-18)23(29)26-14-12-25(13-15-26)22(28)19-8-4-17(2)5-9-19/h3-11H,1,12-16H2,2H3,(H,24,27)
- InChI Key
- GTNPNWMYDRQTSI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
- Source
- ZINC000057213077
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.75 |
| LogS | -3.694 | LogD | 1.736 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.835 | Pgp substrate | 0.949 |
| HIA | 0.967 | F20 % | 0.185 |
| F30 % | 0.007 | Caco-2 | -4.777 |
| MDCK | -4.885 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 93.786 |
| VD | 0.896 | Fu | 1.603 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.408 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.367 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.254 |
| CYP2C9 substrate | 0.83 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.336 |
| CYP3A4 inhibitor | 0.254 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.396 | CL | 1.567 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.4 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.351 |
| FDAMDD | 0.415 | Skin Sensitization | 0.766 |
| Carcinogenicity | 0.115 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.408 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.335 | IGC50 | 3.704 |
| LC50FM | -11.358 | LC50DM | -5.645 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.296 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.123 | NR-Aromatase | 0.018 |
| NR-ER | 0.591 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.746 |
| SR-ATAD5 | 0.579 | SR-HSE | 0.152 |
| SR-MMP | 0.017 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.