Compound information
- Natural Products
- ZC712322
- Molecular Formula
- C17H19N3O4S
- Molecular Weight
- 361.109627088 g/mol
- Structure
-
- IUPAC Name
- benzyl 3-[(6-methyl-3-pyridyl)sulfonylamino]azetidine-1-carboxylate
- InChI
- InChI=1S/C17H19N3O4S/c1-13-7-8-16(9-18-13)25(22,23)19-15-10-20(11-15)17(21)24-12-14-5-3-2-4-6-14/h2-9,15,19H,10-12H2,1H3
- InChI Key
- TVVDHJMKRIGLSO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)NC2CN(C(=O)OCc3ccccc3)C2)cn1
- Source
- ZINC000841566490
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.6 Å2 | LogP | 1.815 |
| LogS | -2.787 | LogD | 1.833 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.904 | Pgp substrate | 0.509 |
| HIA | 0.972 | F20 % | 0.991 |
| F30 % | 0.25 | Caco-2 | -4.59 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.062 | PPB | 74.819 |
| VD | 0.62 | Fu | 0.74 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.253 | CYP1A2 substrate | 0.659 |
| CYP2A6 substrate | 0.645 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.834 | CYP2C9 inhibitor | 0.886 |
| CYP2C9 substrate | 0.164 | CYP2D6 inhibitor | 0.038 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.287 |
| CYP3A4 inhibitor | 0.294 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.123 | CL | 1.803 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.808 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.129 |
| FDAMDD | 0.65 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.086 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.678 | IGC50 | 2.903 |
| LC50FM | 1.812 | LC50DM | 0.988 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.431 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.015 | NR-Aromatase | 0.02 |
| NR-ER | 0.228 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.126 |
| SR-ATAD5 | 0.261 | SR-HSE | 0.063 |
| SR-MMP | 0.014 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.