Compound information
- Natural Products
- ZC196174
- Molecular Formula
- C10H13N3O
- Molecular Weight
- 191.105862036 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)pyrrolidine-1-carboxamide
- InChI
- InChI=1S/C10H13N3O/c14-10(13-6-1-2-7-13)12-9-4-3-5-11-8-9/h3-5,8H,1-2,6-7H2,(H,12,14)
- InChI Key
- CTVWTPJSAUMNRG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCC1
- Source
- ZINC000005589219
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 0.876 |
| LogS | -1.288 | LogD | 0.903 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.045 |
| HIA | 0.943 | F20 % | 0.987 |
| F30 % | 0.21 | Caco-2 | -4.621 |
| MDCK | -5.44 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.885 | PPB | 50.616 |
| VD | 0.52 | Fu | 0.077 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.728 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.863 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.106 | CYP2C19 substrate | 0.672 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.09 |
| CYP2C9 substrate | 0.158 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.12 | CYP3A4 substrate | 0.921 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.838 | CL | 9.029 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.511 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.137 |
| FDAMDD | 0.234 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.171 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.315 | Respiratory Toxicity | 0.717 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.168 | IGC50 | 2.056 |
| LC50FM | 2.548 | LC50DM | 2.761 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.8 | NR-Aromatase | 0.09 |
| NR-ER | 0.34 | NR-ER-LBD | 0.279 |
| NR-PPAR-gamma | 0.235 | SR-ARE | 0.602 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.133 |
| SR-MMP | 0.23 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.