Compound information
- Natural Products
- ZC80916
- Molecular Formula
- C13H18N4O
- Molecular Weight
- 246.148061196 g/mol
- Structure
-
- IUPAC Name
- N-[[(3S)-1-pyrimidin-2-yl-3-piperidyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C13H18N4O/c1-2-12(18)16-9-11-5-3-8-17(10-11)13-14-6-4-7-15-13/h2,4,6-7,11H,1,3,5,8-10H2,(H,16,18)/t11-/m0/s1
- InChI Key
- MKNQHOBOEBUCAB-NSHDSACASA-N
- SMILES
- C=CC(=O)NC[C@@H]1CCCN(c2ncccn2)C1
- Source
- ZINC001875366664
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 58.12 Å2 | LogP | 1.488 |
| LogS | -1.875 | LogD | 1.121 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.08 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.772 | Caco-2 | -4.505 |
| MDCK | -4.53 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 74.11 |
| VD | 0.404 | Fu | 0.223 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.055 | CYP1A2 substrate | 0.594 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.77 |
| CYP2C19 inhibitor | 0.338 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.486 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.69 | CL | 5.342 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.062 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.343 | Rat Oral Acute Toxicity | 0.297 |
| FDAMDD | 0.382 | Skin Sensitization | 0.926 |
| Carcinogenicity | 0.086 | Eye Corrosion | 0.275 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.568 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.37 | IGC50 | 1.872 |
| LC50FM | 3.003 | LC50DM | 3.312 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.002 | NR-Aromatase | 0.029 |
| NR-ER | 0.195 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.224 | SR-ARE | 0.574 |
| SR-ATAD5 | 0.516 | SR-HSE | 0.161 |
| SR-MMP | 0.011 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.