Compound information
- Natural Products
- ZC759669
- Molecular Formula
- C12H15NO3
- Molecular Weight
- 221.10519334 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dimethoxyphenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C12H15NO3/c1-15-10-5-9(6-11(7-10)16-2)13-12(14)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,13,14)
- InChI Key
- KTABKWANHIFSJJ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)C2CC2)cc(OC)c1
- Source
- ZINC000005681895
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 2.157 |
| LogS | -3.018 | LogD | 2.526 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.004 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.921 | Caco-2 | -4.667 |
| MDCK | -4.783 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.869 | PPB | 86.389 |
| VD | 0.894 | Fu | 0.636 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.381 | CYP2B6 substrate | 0.477 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.337 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.971 |
| CYP2D6 substrate | 0.796 | CYP2E1 substrate | 0.084 |
| CYP3A4 inhibitor | 0.93 | CYP3A4 substrate | 0.407 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.656 | CL | 11.826 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.796 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.421 | Skin Sensitization | 0.644 |
| Carcinogenicity | 0.115 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.147 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.334 | IGC50 | 2.309 |
| LC50FM | 3.486 | LC50DM | 4.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.392 | NR-Aromatase | 0.115 |
| NR-ER | 0.647 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.25 | SR-ARE | 0.265 |
| SR-ATAD5 | 0.652 | SR-HSE | 0.089 |
| SR-MMP | 0.029 | SR-p53 | 0.37 |
Similar covalent drugs
No similar covalent drugs found for this compound.