Compound information
- Natural Products
- ZC363543
- Molecular Formula
- C15H19NO6
- Molecular Weight
- 309.121237328 g/mol
- Structure
-
- IUPAC Name
- diethyl 2-(benzyloxycarbonylamino)propanedioate
- InChI
- InChI=1S/C15H19NO6/c1-3-20-13(17)12(14(18)21-4-2)16-15(19)22-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,16,19)
- InChI Key
- RKUPWPSMWSKJQP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(NC(=O)OCc1ccccc1)C(=O)OCC
- Source
- ZINC000001580766
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.93 Å2 | LogP | 2.417 |
| LogS | -2.237 | LogD | 2.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.411 | Pgp substrate | 0.0 |
| HIA | 0.967 | F20 % | 0.002 |
| F30 % | 0.0 | Caco-2 | -4.558 |
| MDCK | -4.442 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 52.181 |
| VD | 0.437 | Fu | 0.554 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.755 | CYP1A2 substrate | 0.444 |
| CYP2A6 substrate | 0.241 | CYP2B6 substrate | 0.386 |
| CYP2C19 inhibitor | 0.918 | CYP2C19 substrate | 0.658 |
| CYP2C8 substrate | 0.463 | CYP2C9 inhibitor | 0.096 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.299 | CYP2E1 substrate | 0.271 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.333 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.845 | CL | 3.054 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.362 | Hepatotoxicity | 0.496 |
| Mutagenicity | 0.125 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.056 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.021 | Respiratory Toxicity | 0.018 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.494 | IGC50 | 3.112 |
| LC50FM | 4.182 | LC50DM | 4.819 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.207 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.002 | NR-Aromatase | 0.026 |
| NR-ER | 0.212 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.091 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.142 |
| SR-MMP | 0.006 | SR-p53 | 0.021 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.