Compound information
- Natural Products
- ZC627946
- Molecular Formula
- C14H20N2O2S
- Molecular Weight
- 280.12454888 g/mol
- Structure
-
- IUPAC Name
- N-[(3S)-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-/m0/s1
- InChI Key
- XZLNJZFJQJSIPH-ZDUSSCGKSA-N
- SMILES
- O=S(=O)(N[C@H]1CCN(CC2CC2)C1)c1ccccc1
- Source
- ZINC000078572153
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 | 1.628 |
| LogS | -1.575 | LogD | 1.726 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.995 |
| HIA | 0.965 | F20 % | 0.957 |
| F30 % | 0.362 | Caco-2 | -5.639 |
| MDCK | -5.063 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 78.533 |
| VD | 1.67 | Fu | 0.419 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.725 | CYP2B6 substrate | 0.816 |
| CYP2C19 inhibitor | 0.048 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.824 | CYP2D6 inhibitor | 0.935 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.073 | CL | 7.986 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.472 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.214 |
| FDAMDD | 0.854 | Skin Sensitization | 0.324 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.805 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.264 | IGC50 | 2.944 |
| LC50FM | 2.839 | LC50DM | 2.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.009 | NR-Aromatase | 0.024 |
| NR-ER | 0.237 | NR-ER-LBD | 0.335 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.073 |
| SR-ATAD5 | 0.294 | SR-HSE | 0.081 |
| SR-MMP | 0.012 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.