Compound information
- Natural Products
- ZC466537
- Molecular Formula
- C16H26N4O
- Molecular Weight
- 290.210661452 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)-1-piperidyl]but-2-en-1-one
- InChI
- InChI=1S/C16H26N4O/c1-13-11-14(2)20(17-13)15-7-5-10-19(12-15)16(21)8-6-9-18(3)4/h6,8,11,15H,5,7,9-10,12H2,1-4H3/b8-6+/t15-/m0/s1
- InChI Key
- ZFBXIPDDEVPJJD-VFADXPBXSA-N
- SMILES
- Cc1cc(C)n([C@H]2CCCN(C(=O)/C=C/CN(C)C)C2)n1
- Source
- ZINC000363058943
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 41.37 Å2 | LogP | 0.972 |
| LogS | -0.222 | LogD | 1.582 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.428 | Pgp substrate | 0.988 |
| HIA | 0.978 | F20 % | 0.9 |
| F30 % | 0.335 | Caco-2 | -4.869 |
| MDCK | -4.619 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 68.89 |
| VD | 1.244 | Fu | 0.199 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.006 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.769 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.793 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.484 | CL | 9.614 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.308 |
| Mutagenicity | 0.227 | Rat Oral Acute Toxicity | 0.329 |
| FDAMDD | 0.761 | Skin Sensitization | 0.261 |
| Carcinogenicity | 0.979 | Eye Corrosion | 0.057 |
| Eye Irritation | 0.262 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.464 | IGC50 | 2.24 |
| LC50FM | 0.823 | LC50DM | -0.058 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.004 | NR-Aromatase | 0.019 |
| NR-ER | 0.217 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.137 | SR-ARE | 0.031 |
| SR-ATAD5 | 0.308 | SR-HSE | 0.072 |
| SR-MMP | 0.008 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.