Compound information
- Natural Products
- ZC754449
- Molecular Formula
- C9H13N3OS
- Molecular Weight
- 211.077933036 g/mol
- Structure
-
- IUPAC Name
- N-(5-methylthiazol-2-yl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C9H13N3OS/c1-7-6-10-8(14-7)11-9(13)12-4-2-3-5-12/h6H,2-5H2,1H3,(H,10,11,13)
- InChI Key
- UZGKFUMRNMBOJH-UHFFFAOYSA-N
- SMILES
- Cc1cnc(NC(=O)N2CCCC2)s1
- Source
- ZINC000043386060
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 1.74 |
| LogS | -2.582 | LogD | 1.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.088 |
| HIA | 0.957 | F20 % | 0.963 |
| F30 % | 0.317 | Caco-2 | -4.485 |
| MDCK | -4.866 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 82.585 |
| VD | 0.744 | Fu | 0.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.691 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.408 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.449 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.925 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.464 | CL | 6.258 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.084 | Hepatotoxicity | 0.125 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.085 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.653 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.587 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.112 | IGC50 | 2.065 |
| LC50FM | 3.468 | LC50DM | 3.044 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.262 | NR-AR-LBD | 0.204 |
| NR-AhR | 0.933 | NR-Aromatase | 0.045 |
| NR-ER | 0.381 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.323 | SR-ARE | 0.674 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.106 |
| SR-MMP | 0.597 | SR-p53 | 0.093 |
Similar covalent drugs
No similar covalent drugs found for this compound.