Compound information
- Natural Products
- ZC819219
- Molecular Formula
- C14H15N3O2S
- Molecular Weight
- 289.08849772 g/mol
- Structure
-
- IUPAC Name
- (3R)-3-hydroxy-N-(5-phenylthiazol-2-yl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C14H15N3O2S/c18-11-6-7-17(9-11)14(19)16-13-15-8-12(20-13)10-4-2-1-3-5-10/h1-5,8,11,18H,6-7,9H2,(H,15,16,19)/t11-/m1/s1
- InChI Key
- YNJDQLKDWUGICX-LLVKDONJSA-N
- SMILES
- O=C(Nc1ncc(-c2ccccc2)s1)N1CC[C@@H](O)C1
- Source
- ZINC000069777979
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 65.46 Å2 | LogP | 2.276 |
| LogS | -3.661 | LogD | 2.674 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.067 | Pgp substrate | 0.994 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.597 | Caco-2 | -4.938 |
| MDCK | -5.098 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.191 | PPB | 89.938 |
| VD | 0.959 | Fu | 1.032 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.589 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.376 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.801 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.893 |
| CYP3A4 inhibitor | 0.234 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.233 | CL | 8.168 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.06 | Hepatotoxicity | 0.258 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.398 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.763 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.011 | IGC50 | 3.036 |
| LC50FM | 3.216 | LC50DM | -2.766 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.741 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.976 | NR-Aromatase | 0.044 |
| NR-ER | 0.623 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.582 | SR-ARE | 0.21 |
| SR-ATAD5 | 0.81 | SR-HSE | 0.154 |
| SR-MMP | 0.905 | SR-p53 | 0.58 |
Similar covalent drugs
No similar covalent drugs found for this compound.