Compound information
- Natural Products
- ZC1011772
- Molecular Formula
- C20H25N3O3
- Molecular Weight
- 355.18959166 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(cyclopropanecarbonyl)-2,2-dimethyl-piperazine-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C20H25N3O3/c1-4-17(24)21-16-9-7-15(8-10-16)19(26)23-12-11-22(13-20(23,2)3)18(25)14-5-6-14/h4,7-10,14H,1,5-6,11-13H2,2-3H3,(H,21,24)
- InChI Key
- NJEUJDVCSLDOJU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC3)CC2(C)C)cc1
- Source
- ZINC000776367999
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.692 |
| LogS | -3.623 | LogD | 1.727 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.988 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.161 | Caco-2 | -4.601 |
| MDCK | -4.894 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.546 | PPB | 73.185 |
| VD | 0.847 | Fu | 1.235 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.4 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.416 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.428 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.166 | CL | 1.04 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.274 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.149 |
| FDAMDD | 0.682 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.371 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.036 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.061 | IGC50 | 2.888 |
| LC50FM | -7.528 | LC50DM | -0.949 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.443 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.506 | NR-Aromatase | 0.029 |
| NR-ER | 0.562 | NR-ER-LBD | 0.548 |
| NR-PPAR-gamma | 0.561 | SR-ARE | 0.777 |
| SR-ATAD5 | 0.658 | SR-HSE | 0.257 |
| SR-MMP | 0.098 | SR-p53 | 0.565 |
Similar covalent drugs
No similar covalent drugs found for this compound.