Compound information
- Natural Products
- ZC619978
- Molecular Formula
- C12H17N3O2S
- Molecular Weight
- 267.104147784 g/mol
- Structure
-
- IUPAC Name
- N-cyclopropyl-5-pyrrolidin-1-ylsulfonyl-pyridin-2-amine
- InChI
- InChI=1S/C12H17N3O2S/c16-18(17,15-7-1-2-8-15)11-5-6-12(13-9-11)14-10-3-4-10/h5-6,9-10H,1-4,7-8H2,(H,13,14)
- InChI Key
- KGTNWCAVSPHVND-UHFFFAOYSA-N
- SMILES
- O=S(=O)(c1ccc(NC2CC2)nc1)N1CCCC1
- Source
- ZINC000025106579
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.3 Å2 | LogP | 2.081 |
| LogS | -2.867 | LogD | 1.829 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.967 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.953 | Caco-2 | -4.627 |
| MDCK | -4.942 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 92.416 |
| VD | 0.93 | Fu | 0.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.094 | CYP1A2 substrate | 0.387 |
| CYP2A6 substrate | 0.402 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.37 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.642 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.909 | CYP2E1 substrate | 0.122 |
| CYP3A4 inhibitor | 0.093 | CYP3A4 substrate | 0.858 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.139 | CL | 10.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.089 | Hepatotoxicity | 0.451 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.262 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.126 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.402 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 2.847 |
| LC50FM | -3.063 | LC50DM | 3.112 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.365 |
| NR-AhR | 0.084 | NR-Aromatase | 0.925 |
| NR-ER | 0.356 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.505 |
| SR-ATAD5 | 0.332 | SR-HSE | 0.286 |
| SR-MMP | 0.112 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.