Compound information
- Natural Products
- ZC650379
- Molecular Formula
- C13H16N2O4
- Molecular Weight
- 264.111006992 g/mol
- Structure
-
- IUPAC Name
- O1-methyl O2-(2-pyridylmethyl) (2R)-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-/m1/s1
- InChI Key
- DTPDINQPTHMPIZ-LLVKDONJSA-N
- SMILES
- COC(=O)N1CCC[C@@H]1C(=O)OCc1ccccn1
- Source
- ZINC000070007700
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 | 0.767 |
| LogS | -0.689 | LogD | 0.743 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.009 |
| HIA | 0.968 | F20 % | 0.374 |
| F30 % | 0.572 | Caco-2 | -4.522 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.466 | PPB | 48.314 |
| VD | 0.841 | Fu | 0.204 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.521 |
| CYP2A6 substrate | 0.65 | CYP2B6 substrate | 0.522 |
| CYP2C19 inhibitor | 0.588 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.585 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.563 | CYP2E1 substrate | 0.335 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.931 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.804 | CL | 4.597 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.967 |
| Mutagenicity | 0.302 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.325 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.6 | IGC50 | 1.838 |
| LC50FM | 2.295 | LC50DM | 3.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.316 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.005 | NR-Aromatase | 0.024 |
| NR-ER | 0.163 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.134 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.295 | SR-HSE | 0.087 |
| SR-MMP | 0.008 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.