Compound information
- Natural Products
- ZC3003652
- Molecular Formula
- C20H15ClN2O3S
- Molecular Weight
- 398.04919102 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-1-(4-chlorophenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C20H15ClN2O3S/c21-14-4-2-13(3-5-14)20(7-8-20)18(24)23-19-22-15(10-27-19)12-1-6-16-17(9-12)26-11-25-16/h1-6,9-10H,7-8,11H2,(H,22,23,24)
- InChI Key
- LARLSBSZAMMFQG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1(c2ccc(Cl)cc2)CC1
- Source
- ZINC000022924498
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 4.786 |
| LogS | -5.651 | LogD | 4.855 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.852 | Pgp substrate | 0.019 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.943 | Caco-2 | -4.539 |
| MDCK | -4.802 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 99.868 |
| VD | 1.413 | Fu | 2.151 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.651 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.944 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.964 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.682 |
| CYP3A4 inhibitor | 0.979 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.046 | CL | 14.09 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.108 | Hepatotoxicity | 0.157 |
| Mutagenicity | 0.858 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.221 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.882 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.725 | IGC50 | 3.679 |
| LC50FM | 4.62 | LC50DM | 6.662 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.858 | NR-AR-LBD | 0.618 |
| NR-AhR | 0.962 | NR-Aromatase | 0.201 |
| NR-ER | 0.878 | NR-ER-LBD | 0.785 |
| NR-PPAR-gamma | 0.94 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.895 | SR-HSE | 0.84 |
| SR-MMP | 0.939 | SR-p53 | 0.92 |
Similar covalent drugs
No similar covalent drugs found for this compound.