Compound information
- Natural Products
- ZC1074638
- Molecular Formula
- C14H15N3O
- Molecular Weight
- 241.1215121 g/mol
- Structure
-
- IUPAC Name
- N-[1-[(1R)-1-phenylethyl]pyrazol-4-yl]prop-2-enamide
- InChI
- InChI=1S/C14H15N3O/c1-3-14(18)16-13-9-15-17(10-13)11(2)12-7-5-4-6-8-12/h3-11H,1H2,2H3,(H,16,18)/t11-/m1/s1
- InChI Key
- CLUCXCBHKLBPCW-LLVKDONJSA-N
- SMILES
- C=CC(=O)Nc1cnn([C@H](C)c2ccccc2)c1
- Source
- ZINC001338388864
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.92 Å2 | LogP | 2.349 |
| LogS | -2.613 | LogD | 2.315 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.012 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.584 | Caco-2 | -4.531 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 84.821 |
| VD | 0.492 | Fu | 1.012 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.757 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.88 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.599 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.789 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.736 |
| CYP3A4 inhibitor | 0.313 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.486 | CL | 11.656 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.312 |
| Mutagenicity | 0.072 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.742 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.358 | Respiratory Toxicity | 0.428 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 3.044 |
| LC50FM | 4.423 | LC50DM | 4.383 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.084 | NR-Aromatase | 0.037 |
| NR-ER | 0.245 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.539 | SR-ARE | 0.143 |
| SR-ATAD5 | 0.508 | SR-HSE | 0.066 |
| SR-MMP | 0.021 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.