Compound information
- Natural Products
- ZC399196
- Molecular Formula
- C13H18N4O
- Molecular Weight
- 246.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-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-/m0/s1
- InChI Key
- ADAFQEDQHDLSKG-NSHDSACASA-N
- SMILES
- C=CC(=O)N[C@H]1CCCN(c2ccc(C)nn2)C1
- Source
- ZINC000848978888
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 | 1.037 |
| LogS | -1.588 | LogD | 1.194 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.883 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.885 | Caco-2 | -4.622 |
| MDCK | -4.5 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.977 | PPB | 83.468 |
| VD | 0.815 | Fu | 0.362 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.367 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.087 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.568 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.348 | CL | 5.699 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.069 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.213 |
| FDAMDD | 0.529 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.175 | Eye Corrosion | 0.44 |
| Eye Irritation | 0.936 | Respiratory Toxicity | 0.716 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.151 | IGC50 | 1.618 |
| LC50FM | 0.6 | LC50DM | 0.107 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.007 | NR-Aromatase | 0.027 |
| NR-ER | 0.257 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.259 | SR-ARE | 0.395 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.089 |
| SR-MMP | 0.008 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.