Compound information
- Natural Products
- ZC2259355
- Molecular Formula
- C20H18N2O3S
- Molecular Weight
- 366.103813436 g/mol
- Structure
-
- IUPAC Name
- N-[4-(cyclopropylsulfamoyl)phenyl]naphthalene-2-carboxamide
- InChI
- InChI=1S/C20H18N2O3S/c23-20(16-6-5-14-3-1-2-4-15(14)13-16)21-17-9-11-19(12-10-17)26(24,25)22-18-7-8-18/h1-6,9-13,18,22H,7-8H2,(H,21,23)
- InChI Key
- AUJRLHZCDYIKGW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc2ccccc2c1
- Source
- ZINC000012109188
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.27 Å2 | LogP | 3.493 |
| LogS | -5.854 | LogD | 3.431 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.834 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -5.109 |
| MDCK | -5.861 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.054 | PPB | 89.972 |
| VD | 1.218 | Fu | 1.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.084 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.424 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.324 | CYP2C19 substrate | 0.693 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.706 |
| CYP2C9 substrate | 0.89 | CYP2D6 inhibitor | 0.203 |
| CYP2D6 substrate | 0.748 | CYP2E1 substrate | 0.375 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.061 | CL | 1.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.619 | Hepatotoxicity | 0.19 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.298 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.269 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.901 | IGC50 | 3.877 |
| LC50FM | -0.515 | LC50DM | 2.882 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.845 | NR-Aromatase | 0.645 |
| NR-ER | 0.785 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.847 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.559 | SR-HSE | 0.072 |
| SR-MMP | 0.912 | SR-p53 | 0.698 |
Similar covalent drugs
No similar covalent drugs found for this compound.