Compound information
- Natural Products
- ZC770403
- Molecular Formula
- C13H15NO
- Molecular Weight
- 201.1153641 g/mol
- Structure
-
- IUPAC Name
- N-[(4-cyclopropylphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C13H15NO/c1-2-13(15)14-9-10-3-5-11(6-4-10)12-7-8-12/h2-6,12H,1,7-9H2,(H,14,15)
- InChI Key
- KOQVEALHLSAHIG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C2CC2)cc1
- Source
- ZINC000888098415
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.886 |
| LogS | -3.557 | LogD | 2.367 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.965 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.084 | Caco-2 | -4.488 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.932 | PPB | 92.972 |
| VD | 1.024 | Fu | 1.454 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.6 | CYP1A2 substrate | 0.51 |
| CYP2A6 substrate | 0.54 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.609 | CYP2C19 substrate | 0.649 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.112 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.648 | CYP2E1 substrate | 0.328 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.277 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.203 | CL | 6.919 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.054 | Hepatotoxicity | 0.536 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.562 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.172 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.012 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.597 | IGC50 | 3.569 |
| LC50FM | 3.902 | LC50DM | 4.983 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.004 | NR-Aromatase | 0.037 |
| NR-ER | 0.233 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.639 | SR-ARE | 0.424 |
| SR-ATAD5 | 0.531 | SR-HSE | 0.187 |
| SR-MMP | 0.018 | SR-p53 | 0.038 |
Similar covalent drugs
No similar covalent drugs found for this compound.