Compound information
- Natural Products
- ZC1201061
- Molecular Formula
- C12H13Cl2NO3
- Molecular Weight
- 289.027248636 g/mol
- Structure
-
- IUPAC Name
- (1S)-2,2-dichloro-N-(3,5-dimethoxyphenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C12H13Cl2NO3/c1-17-8-3-7(4-9(5-8)18-2)15-11(16)10-6-12(10,13)14/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m0/s1
- InChI Key
- JEETYOWJNLUTPT-JTQLQIEISA-N
- SMILES
- COc1cc(NC(=O)[C@@H]2CC2(Cl)Cl)cc(OC)c1
- Source
- ZINC000007969812
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 3.401 |
| LogS | -4.115 | LogD | 3.291 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.919 | Caco-2 | -4.684 |
| MDCK | -4.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.714 | PPB | 89.981 |
| VD | 1.602 | Fu | 1.263 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.521 | CYP2B6 substrate | 0.543 |
| CYP2C19 inhibitor | 0.65 | CYP2C19 substrate | 0.879 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 0.063 | CYP2D6 inhibitor | 0.747 |
| CYP2D6 substrate | 0.82 | CYP2E1 substrate | 0.47 |
| CYP3A4 inhibitor | 0.916 | CYP3A4 substrate | 0.872 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.604 | CL | 12.113 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.085 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.573 | Skin Sensitization | 0.181 |
| Carcinogenicity | 0.214 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.409 | Respiratory Toxicity | 0.666 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.03 | IGC50 | 3.78 |
| LC50FM | 4.775 | LC50DM | 6.702 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.842 | NR-AR-LBD | 0.796 |
| NR-AhR | 0.764 | NR-Aromatase | 0.409 |
| NR-ER | 0.69 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.873 | SR-HSE | 0.417 |
| SR-MMP | 0.674 | SR-p53 | 0.905 |
Similar covalent drugs
No similar covalent drugs found for this compound.