Compound information
- Natural Products
- ZC401824
- Molecular Formula
- C13H18N4O
- Molecular Weight
- 246.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-1-(6-methylpyridazin-3-yl)-3-piperidyl]prop-2-enamide
- InChI
- InChI=1S/C13H18N4O/c1-3-13(18)14-11-5-4-8-17(9-11)12-7-6-10(2)15-16-12/h3,6-7,11H,1,4-5,8-9H2,2H3,(H,14,18)/t11-/m1/s1
- InChI Key
- ADAFQEDQHDLSKG-LLVKDONJSA-N
- SMILES
- C=CC(=O)N[C@@H]1CCCN(c2ccc(C)nn2)C1
- Source
- ZINC000848978887
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 1.223 |
| LogS | -1.649 | LogD | 1.12 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.92 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.889 | Caco-2 | -4.613 |
| MDCK | -4.488 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 68.791 |
| VD | 0.894 | Fu | 0.207 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.096 | CYP1A2 substrate | 0.519 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.567 |
| CYP2C19 inhibitor | 0.126 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.619 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.287 | CL | 4.648 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.262 |
| FDAMDD | 0.489 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.045 | Eye Corrosion | 0.096 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.701 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.009 | IGC50 | 1.864 |
| LC50FM | 2.317 | LC50DM | 1.309 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.008 | NR-Aromatase | 0.024 |
| NR-ER | 0.29 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.406 |
| SR-ATAD5 | 0.464 | SR-HSE | 0.077 |
| SR-MMP | 0.008 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.