Compound information
- Natural Products
- ZC1451650
- Molecular Formula
- C18H19N3O3S
- Molecular Weight
- 357.114712468 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
- InChI
- InChI=1S/C18H19N3O3S/c22-16(12-8-18(12)3-5-19-6-4-18)21-17-20-13(9-25-17)11-1-2-14-15(7-11)24-10-23-14/h1-2,7,9,12,19H,3-6,8,10H2,(H,20,21,22)/t12-/m1/s1
- InChI Key
- WKECOZNGAWMZPO-GFCCVEGCSA-N
- SMILES
- O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H]1CC12CCNCC2
- Source
- ZINC000136851094
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 2.88 |
| LogS | -3.941 | LogD | 3.287 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.966 | Pgp substrate | 0.036 |
| HIA | 0.964 | F20 % | 0.984 |
| F30 % | 0.913 | Caco-2 | -5.408 |
| MDCK | -4.959 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.311 | PPB | 84.771 |
| VD | 2.276 | Fu | 1.071 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.243 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.548 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.735 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.342 |
| CYP3A4 inhibitor | 0.878 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.297 | CL | 13.481 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.252 | Hepatotoxicity | 0.056 |
| Mutagenicity | 0.656 | Rat Oral Acute Toxicity | 0.274 |
| FDAMDD | 0.62 | Skin Sensitization | 0.154 |
| Carcinogenicity | 0.318 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.304 | IGC50 | 3.494 |
| LC50FM | 3.367 | LC50DM | 4.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.872 | NR-AR-LBD | 0.698 |
| NR-AhR | 0.847 | NR-Aromatase | 0.252 |
| NR-ER | 0.803 | NR-ER-LBD | 0.592 |
| NR-PPAR-gamma | 0.783 | SR-ARE | 0.819 |
| SR-ATAD5 | 0.893 | SR-HSE | 0.849 |
| SR-MMP | 0.935 | SR-p53 | 0.818 |
Similar covalent drugs
No similar covalent drugs found for this compound.