Compound information
- Natural Products
- ZC357475
- Molecular Formula
- C14H18N2O4S
- Molecular Weight
- 310.098728056 g/mol
- Structure
-
- IUPAC Name
- N-(4-morpholinosulfonylphenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C14H18N2O4S/c17-14(11-1-2-11)15-12-3-5-13(6-4-12)21(18,19)16-7-9-20-10-8-16/h3-6,11H,1-2,7-10H2,(H,15,17)
- InChI Key
- TTYJOBADLQWJEF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1
- Source
- ZINC000000142529
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 0.73 |
| LogS | -3.116 | LogD | 1.366 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.043 |
| HIA | 0.97 | F20 % | 0.993 |
| F30 % | 0.917 | Caco-2 | -4.747 |
| MDCK | -5.191 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.085 | PPB | 94.039 |
| VD | 0.67 | Fu | 0.794 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.469 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.372 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.16 |
| CYP2C9 substrate | 0.515 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.553 | CYP2E1 substrate | 0.221 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.917 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.115 | CL | 5.954 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.715 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.076 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.607 | IGC50 | 2.084 |
| LC50FM | -3.448 | LC50DM | 3.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.076 | NR-Aromatase | 0.738 |
| NR-ER | 0.477 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.269 | SR-ARE | 0.681 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.079 |
| SR-MMP | 0.05 | SR-p53 | 0.067 |
Similar covalent drugs
No similar covalent drugs found for this compound.