Compound information
- Natural Products
- ZC2083519
- Molecular Formula
- C16H17N3OS
- Molecular Weight
- 299.109233164 g/mol
- Structure
-
- IUPAC Name
- N-(5-phenylthiazol-2-yl)-1-azaspiro[3.3]heptane-1-carboxamide
- InChI
- InChI=1S/C16H17N3OS/c20-15(19-10-9-16(19)7-4-8-16)18-14-17-11-13(21-14)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H,17,18,20)
- InChI Key
- BXSIIRGSHXWTIM-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ncc(-c2ccccc2)s1)N1CCC12CCC2
- Source
- ZINC000080780516
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.67 |
| LogS | -4.897 | LogD | 4.124 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.032 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.959 | Caco-2 | -4.553 |
| MDCK | -4.902 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.192 | PPB | 97.163 |
| VD | 1.152 | Fu | 1.479 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.237 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.604 | CYP2C9 inhibitor | 0.395 |
| CYP2C9 substrate | 0.126 | CYP2D6 inhibitor | 0.116 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.48 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.217 | CL | 4.439 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.615 | Hepatotoxicity | 0.172 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.064 |
| FDAMDD | 0.4 | Skin Sensitization | 0.686 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.608 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.379 | IGC50 | 3.432 |
| LC50FM | 2.774 | LC50DM | -1.353 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.803 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.972 | NR-Aromatase | 0.045 |
| NR-ER | 0.758 | NR-ER-LBD | 0.435 |
| NR-PPAR-gamma | 0.736 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.827 | SR-HSE | 0.163 |
| SR-MMP | 0.944 | SR-p53 | 0.784 |
Similar covalent drugs
No similar covalent drugs found for this compound.