maleylacetoacetate

ID: ALA1743220

Chembl Id: CHEMBL1743220

Cas Number: 5698-52-2

PubChem CID: 5280393

Max Phase: Preclinical

Molecular Formula: C8H8O6

Molecular Weight: 200.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Maleylacetoacetate | 4-Maleylacetoacetic acid|5698-52-2|4-Maleylacetoacetate|Maleylacetoacetic acid|(Z)-4,6-dioxooct-2-enedioic acid|5ET93TW8TE|(2Z)-4,6-Dioxo-2-octenedioic acid|UNII-5ET93TW8TE|4,6-Dioxo-2-octenedioic acid, (2Z)-|2-Octenedioic acid, 4,6-dioxo-, (Z)-|4,6-Bis(oxidanylidene)oct-2-enedioic acid|2-Octenedioic acid, 4,6-dioxo-, (2Z)-|4,6-dioxo-2Z-octenedioic acid|CHEBI:47904|(2Z)-4,6-dioxooct-2-enedioic acid|SCHEMBL187863|CHEMBL1743220|GACSIVHAIFQKTC-UPHRSURJSA-N|DTXSID201299688|LMFA0Show More⌵

Canonical SMILES:  O=C(O)/C=C\C(=O)CC(=O)CC(=O)O

Standard InChI:  InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-

Standard InChI Key:  GACSIVHAIFQKTC-UPHRSURJSA-N

Alternative Forms

1. Parent:

   

   ALA1743220

   MALEYLACETOACETATE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 200.15

Molecular Weight (Monoisotopic): 200.0321

AlogP: -0.37

#Rotatable Bonds: 6

Polar Surface Area: 108.74

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.54

CX Basic pKa: ┄

CX LogP: 0.40

CX LogD: -6.38

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.45

Np Likeness Score: 1.61

References

1.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

Source

Source(1):

• Scientific Literature