Compound information
- Natural Products
- ZC625797
- Molecular Formula
- C15H18N2O2
- Molecular Weight
- 258.136827816 g/mol
- Structure
-
- IUPAC Name
- N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C15H18N2O2/c1-2-14(18)16-11-12-5-7-13(8-6-12)15(19)17-9-3-4-10-17/h2,5-8H,1,3-4,9-11H2,(H,16,18)
- InChI Key
- KMCLACKYHRRHGY-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)N2CCCC2)cc1
- Source
- ZINC000049065380
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 1.047 |
| LogS | -3.085 | LogD | 0.992 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.491 |
| HIA | 0.966 | F20 % | 0.541 |
| F30 % | 0.005 | Caco-2 | -4.631 |
| MDCK | -4.848 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.591 | PPB | 76.38 |
| VD | 0.884 | Fu | 0.643 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.135 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.622 | CYP2B6 substrate | 0.614 |
| CYP2C19 inhibitor | 0.183 | CYP2C19 substrate | 0.705 |
| CYP2C8 substrate | 0.704 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.431 | CL | 2.281 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.448 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.276 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.061 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.91 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.354 | IGC50 | 3.3 |
| LC50FM | 1.841 | LC50DM | 1.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.016 | NR-Aromatase | 0.028 |
| NR-ER | 0.343 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.432 | SR-ARE | 0.584 |
| SR-ATAD5 | 0.571 | SR-HSE | 0.148 |
| SR-MMP | 0.014 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.