Compound information
- Natural Products
- ZC1073923
- Molecular Formula
- C14H15N3O
- Molecular Weight
- 241.1215121 g/mol
- Structure
-
- IUPAC Name
- N-[1-[(1S)-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-/m0/s1
- InChI Key
- CLUCXCBHKLBPCW-NSHDSACASA-N
- SMILES
- C=CC(=O)Nc1cnn([C@@H](C)c2ccccc2)c1
- Source
- ZINC001338388867
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 | 2.258 |
| LogS | -3.269 | LogD | 2.151 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.008 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.521 | Caco-2 | -4.574 |
| MDCK | -5.049 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 88.426 |
| VD | 0.571 | Fu | 0.903 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.032 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.852 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.285 | CYP2C19 substrate | 0.963 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.553 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.384 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 12.257 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.512 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.831 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.211 | Respiratory Toxicity | 0.477 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.547 | IGC50 | 2.962 |
| LC50FM | 4.814 | LC50DM | 5.092 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.09 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.296 | NR-Aromatase | 0.051 |
| NR-ER | 0.27 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.616 | SR-ARE | 0.154 |
| SR-ATAD5 | 0.536 | SR-HSE | 0.076 |
| SR-MMP | 0.025 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.