Compound information
- Natural Products
- ZC265543
- Molecular Formula
- C15H21N3O
- Molecular Weight
- 259.168462292 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C15H21N3O/c1-3-15(19)16-12-13-4-6-14(7-5-13)18-10-8-17(2)9-11-18/h3-7H,1,8-12H2,2H3,(H,16,19)
- InChI Key
- GMXXOEZYFCCZJY-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(N2CCN(C)CC2)cc1
- Source
- ZINC000115289190
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 1.257 |
| LogS | -2.735 | LogD | 1.821 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.984 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.115 | Caco-2 | -4.75 |
| MDCK | -4.962 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.934 | PPB | 75.785 |
| VD | 1.9 | Fu | 0.119 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.104 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.668 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.697 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.755 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.327 | CL | 6.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.346 |
| Mutagenicity | 0.059 | Rat Oral Acute Toxicity | 0.573 |
| FDAMDD | 0.356 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.209 | Eye Corrosion | 0.218 |
| Eye Irritation | 0.654 | Respiratory Toxicity | 0.704 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.296 | IGC50 | 3.162 |
| LC50FM | 2.486 | LC50DM | -3.103 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.336 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.03 | NR-Aromatase | 0.014 |
| NR-ER | 0.275 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.263 | SR-ARE | 0.715 |
| SR-ATAD5 | 0.443 | SR-HSE | 0.089 |
| SR-MMP | 0.01 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.