Compound information
- Natural Products
- ZC829726
- Molecular Formula
- C17H23N3O
- Molecular Weight
- 285.184112356 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C17H23N3O/c1-2-17(21)18-15-4-3-5-16(12-15)20-10-8-19(9-11-20)13-14-6-7-14/h2-5,12,14H,1,6-11,13H2,(H,18,21)
- InChI Key
- ZVYBREVYSZDNNN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(N2CCN(CC3CC3)CC2)c1
- Source
- ZINC001335317448
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.073 |
| LogS | -3.239 | LogD | 3.029 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.946 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.711 | Caco-2 | -4.744 |
| MDCK | -5.028 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.944 | PPB | 77.435 |
| VD | 1.353 | Fu | 0.762 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.142 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.081 | CYP2D6 inhibitor | 0.196 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.143 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.628 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.211 | CL | 9.43 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.901 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.828 |
| FDAMDD | 0.682 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.156 |
| Eye Irritation | 0.883 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.106 | IGC50 | 3.541 |
| LC50FM | 4.35 | LC50DM | 1.089 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.492 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.333 | NR-Aromatase | 0.025 |
| NR-ER | 0.302 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.293 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.554 | SR-HSE | 0.233 |
| SR-MMP | 0.019 | SR-p53 | 0.341 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.