Compound information
- Natural Products
- ZC101642
- Molecular Formula
- C13H16N4O2
- Molecular Weight
- 260.127325752 g/mol
- Structure
-
- IUPAC Name
- ethyl (2Z)-4,4-dicyano-2-(1-methylhexahydropyrimidin-2-ylidene)but-3-enoate
- InChI
- InChI=1S/C13H16N4O2/c1-3-19-13(18)11(7-10(8-14)9-15)12-16-5-4-6-17(12)2/h7,16H,3-6H2,1-2H3/b12-11-
- InChI Key
- NHRWVCHEPJLQCJ-QXMHVHEDSA-N
- SMILES
- CCOC(=O)/C(C=C(C#N)C#N)=C1/NCCCN1C
- Source
- ZINC000072329882
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 89.15 Å2 | LogP | 1.307 |
| LogS | -1.857 | LogD | 0.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.629 | Pgp substrate | 0.001 |
| HIA | 0.151 | F20 % | 0.988 |
| F30 % | 0.414 | Caco-2 | -5.361 |
| MDCK | -5.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.617 | PPB | 71.044 |
| VD | 0.957 | Fu | 0.87 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.37 | CYP1A2 substrate | 0.513 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.075 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.545 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.063 | CYP2D6 inhibitor | 0.173 |
| CYP2D6 substrate | 0.195 | CYP2E1 substrate | 0.327 |
| CYP3A4 inhibitor | 0.537 | CYP3A4 substrate | 0.638 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 6.072 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.998 | Rat Oral Acute Toxicity | 0.944 |
| FDAMDD | 0.483 | Skin Sensitization | 0.923 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.02 |
| Eye Irritation | 0.926 | Respiratory Toxicity | 0.25 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 2.335 |
| LC50FM | 3.345 | LC50DM | 5.193 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.126 | NR-Aromatase | 0.055 |
| NR-ER | 0.111 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.407 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.082 |
| SR-MMP | 0.086 | SR-p53 | 0.027 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.