Compound information
- Natural Products
- ZC621753
- Molecular Formula
- C14H20N2O2S
- Molecular Weight
- 280.12454888 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]benzenesulfonamide
- InChI
- InChI=1S/C14H20N2O2S/c17-19(18,14-4-2-1-3-5-14)15-13-8-9-16(11-13)10-12-6-7-12/h1-5,12-13,15H,6-11H2/t13-/m1/s1
- InChI Key
- XZLNJZFJQJSIPH-CYBMUJFWSA-N
- SMILES
- O=S(=O)(N[C@@H]1CCN(CC2CC2)C1)c1ccccc1
- Source
- ZINC000078572147
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 49.41 Å2 | LogP | 1.62 |
| LogS | -1.641 | LogD | 1.629 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.989 |
| HIA | 0.957 | F20 % | 0.983 |
| F30 % | 0.557 | Caco-2 | -5.878 |
| MDCK | -5.01 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 78.74 |
| VD | 1.724 | Fu | 0.459 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.049 | CYP1A2 substrate | 0.538 |
| CYP2A6 substrate | 0.618 | CYP2B6 substrate | 0.764 |
| CYP2C19 inhibitor | 0.084 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.46 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.511 | CYP2D6 inhibitor | 0.853 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.153 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.72 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.055 | CL | 6.846 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.25 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.86 | Skin Sensitization | 0.59 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.853 | Respiratory Toxicity | 0.894 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.176 | IGC50 | 2.851 |
| LC50FM | 2.937 | LC50DM | 2.486 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.234 |
| NR-AhR | 0.011 | NR-Aromatase | 0.018 |
| NR-ER | 0.23 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.153 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.261 | SR-HSE | 0.071 |
| SR-MMP | 0.015 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.