Compound information
- Natural Products
- ZC2159290
- Molecular Formula
- C17H15NO4
- Molecular Weight
- 297.10010796 g/mol
- Structure
-
- IUPAC Name
- [4-(methoxycarbonylamino)phenyl] 4-vinylbenzoate
- InChI
- InChI=1S/C17H15NO4/c1-3-12-4-6-13(7-5-12)16(19)22-15-10-8-14(9-11-15)18-17(20)21-2/h3-11H,1H2,2H3,(H,18,20)
- InChI Key
- KLOXOUFVLVEIPO-UHFFFAOYSA-N
- SMILES
- C=Cc1ccc(C(=O)Oc2ccc(NC(=O)OC)cc2)cc1
- Source
- ZINC000191942989
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.933 |
| LogS | -4.974 | LogD | 3.582 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.018 |
| HIA | 0.966 | F20 % | 0.895 |
| F30 % | 0.049 | Caco-2 | -4.657 |
| MDCK | -4.972 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.471 | PPB | 70.426 |
| VD | 0.834 | Fu | 1.733 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.635 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.644 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.729 | CYP2C9 inhibitor | 0.396 |
| CYP2C9 substrate | 0.067 | CYP2D6 inhibitor | 0.178 |
| CYP2D6 substrate | 0.692 | CYP2E1 substrate | 0.353 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.765 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.784 | CL | 9.292 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.5 |
| Mutagenicity | 0.42 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.417 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.884 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.1 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.226 | IGC50 | 4.438 |
| LC50FM | 6.005 | LC50DM | 6.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.309 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.612 | NR-Aromatase | 0.058 |
| NR-ER | 0.914 | NR-ER-LBD | 0.689 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.796 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.294 |
| SR-MMP | 0.84 | SR-p53 | 0.783 |
Similar covalent drugs
No similar covalent drugs found for this compound.