Compound information
- Natural Products
- ZC645091
- Molecular Formula
- C13H16N2O4
- Molecular Weight
- 264.111006992 g/mol
- Structure
-
- IUPAC Name
- O1-methyl O2-(2-pyridylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
- InChI
- InChI=1S/C13H16N2O4/c1-18-13(17)15-8-4-6-11(15)12(16)19-9-10-5-2-3-7-14-10/h2-3,5,7,11H,4,6,8-9H2,1H3/t11-/m0/s1
- InChI Key
- DTPDINQPTHMPIZ-NSHDSACASA-N
- SMILES
- COC(=O)N1CCC[C@H]1C(=O)OCc1ccccn1
- Source
- ZINC000070007702
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.73 Å2 | LogP | 0.778 |
| LogS | -0.965 | LogD | 0.614 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.013 |
| HIA | 0.946 | F20 % | 0.981 |
| F30 % | 0.763 | Caco-2 | -4.531 |
| MDCK | -4.745 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 55.15 |
| VD | 0.877 | Fu | 0.143 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.553 |
| CYP2C19 inhibitor | 0.079 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.771 | CYP2E1 substrate | 0.196 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.727 | CL | 5.991 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.579 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.133 | Respiratory Toxicity | 0.041 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.588 | IGC50 | 1.81 |
| LC50FM | 2.22 | LC50DM | 3.56 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.008 | NR-Aromatase | 0.029 |
| NR-ER | 0.161 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.128 |
| SR-MMP | 0.011 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.