Compound information
- Natural Products
- ZC396512
- Molecular Formula
- C12H13NO2
- Molecular Weight
- 203.094628656 g/mol
- Structure
-
- IUPAC Name
- N-(1,3-dihydroisobenzofuran-5-ylmethyl)prop-2-enamide
- InChI
- InChI=1S/C12H13NO2/c1-2-12(14)13-6-9-3-4-10-7-15-8-11(10)5-9/h2-5H,1,6-8H2,(H,13,14)
- InChI Key
- VWXZJLIZEOSUCJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2c(c1)COC2
- Source
- ZINC000848979654
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.006 |
| LogS | -2.841 | LogD | 1.335 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.796 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.462 | Caco-2 | -4.6 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.895 | PPB | 75.815 |
| VD | 1.103 | Fu | 0.378 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.838 | CYP2C19 substrate | 0.745 |
| CYP2C8 substrate | 0.719 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.486 | CYP2E1 substrate | 0.34 |
| CYP3A4 inhibitor | 0.194 | CYP3A4 substrate | 0.849 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.364 | CL | 7.995 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.227 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.829 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.202 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.847 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.633 | IGC50 | 2.76 |
| LC50FM | 3.345 | LC50DM | 4.127 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.101 | NR-AR-LBD | 0.359 |
| NR-AhR | 0.042 | NR-Aromatase | 0.039 |
| NR-ER | 0.3 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.484 | SR-ARE | 0.395 |
| SR-ATAD5 | 0.573 | SR-HSE | 0.167 |
| SR-MMP | 0.013 | SR-p53 | 0.278 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.