Compound information
- Natural Products
- ZC1150347
- Molecular Formula
- C16H19NO3
- Molecular Weight
- 273.136493468 g/mol
- Structure
-
- IUPAC Name
- cyclopentyl 4-[(prop-2-enoylamino)methyl]benzoate
- InChI
- InChI=1S/C16H19NO3/c1-2-15(18)17-11-12-7-9-13(10-8-12)16(19)20-14-5-3-4-6-14/h2,7-10,14H,1,3-6,11H2,(H,17,18)
- InChI Key
- QFSZWGKMBQWLFN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)OC2CCCC2)cc1
- Source
- ZINC000171516112
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 3.21 |
| LogS | -4.016 | LogD | 3.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.906 |
| HIA | 0.967 | F20 % | 0.126 |
| F30 % | 0.001 | Caco-2 | -4.58 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.852 | PPB | 72.404 |
| VD | 0.775 | Fu | 1.357 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.834 | CYP1A2 substrate | 0.444 |
| CYP2A6 substrate | 0.502 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.739 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.429 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.271 | CYP2E1 substrate | 0.171 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.099 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.693 | CL | 7.744 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.197 | Hepatotoxicity | 0.278 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.166 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.469 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.413 | IGC50 | 4.162 |
| LC50FM | 4.653 | LC50DM | 4.583 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.008 | NR-Aromatase | 0.045 |
| NR-ER | 0.372 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.518 |
| SR-ATAD5 | 0.623 | SR-HSE | 0.3 |
| SR-MMP | 0.048 | SR-p53 | 0.171 |
Similar covalent drugs
No similar covalent drugs found for this compound.