Compound information
- Natural Products
- ZC119401
- Molecular Formula
- C13H15NO6
- Molecular Weight
- 281.0899372 g/mol
- Structure
-
- IUPAC Name
- dimethyl 2-(benzyloxycarbonylamino)propanedioate
- InChI
- InChI=1S/C13H15NO6/c1-18-11(15)10(12(16)19-2)14-13(17)20-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,17)
- InChI Key
- OXYGSELSDZGDRC-UHFFFAOYSA-N
- SMILES
- COC(=O)C(NC(=O)OCc1ccccc1)C(=O)OC
- Source
- ZINC000001606067
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 20 | Ring Count | 1 |
Heteroatom Count | 7 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 90.93 Å2 | LogP | 1.551 |
LogS | -2.015 | LogD | 1.134 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.099 | Pgp substrate | 0.002 |
HIA | 0.952 | F20 % | 0.315 |
F30 % | 0.0 | Caco-2 | -4.668 |
MDCK | -4.464 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.328 | PPB | 67.111 |
VD | 0.331 | Fu | 0.52 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.032 | CYP1A2 substrate | 0.343 |
CYP2A6 substrate | 0.295 | CYP2B6 substrate | 0.428 |
CYP2C19 inhibitor | 0.772 | CYP2C19 substrate | 0.499 |
CYP2C8 substrate | 0.495 | CYP2C9 inhibitor | 0.043 |
CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.002 |
CYP2D6 substrate | 0.339 | CYP2E1 substrate | 0.317 |
CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.039 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.887 | CL | 3.745 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.188 | Hepatotoxicity | 0.454 |
Mutagenicity | 0.097 | Rat Oral Acute Toxicity | 0.009 |
FDAMDD | 0.106 | Skin Sensitization | 0.004 |
Carcinogenicity | 0.0 | Eye Corrosion | 0.002 |
Eye Irritation | 0.004 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.46 | IGC50 | 2.793 |
LC50FM | 3.575 | LC50DM | 5.204 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.188 | NR-AR-LBD | 0.261 |
NR-AhR | 0.002 | NR-Aromatase | 0.024 |
NR-ER | 0.202 | NR-ER-LBD | 0.346 |
NR-PPAR-gamma | 0.175 | SR-ARE | 0.031 |
SR-ATAD5 | 0.386 | SR-HSE | 0.111 |
SR-MMP | 0.005 | SR-p53 | 0.017 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.