ID: ALA170365

Max Phase: Preclinical

Molecular Formula: C2H4O

Molecular Weight: 44.05

Molecule Type: Small molecule

Representations

Synonyms (1): Acetaldehyde
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC=O

Standard InChI:  InChI=1S/C2H4O/c1-2-3/h2H,1H3

Standard InChI Key:  IKHGUXGNUITLKF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 44.05

Molecular Weight (Monoisotopic): 44.0262

AlogP: 0.21

#Rotatable Bonds: 0

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.38

CX LogD: -0.38

Aromatic Rings: 0

Heavy Atoms: 3

QED Weighted: 0.36

Np Likeness Score: 0.96

References

1. Hamada H, Nakajima N, Shisa Y, Funahashi M, Nakamura K.  (1994)  Enantioselective reduction of ethyl 3-methyl-2-oxobutanoate by an enzymatic system from callus of catharanthus roseus,  4  (7): [10.1016/S0960-894X(01)80261-4]

2. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]

3. PubChem BioAssay data set, 

4. Kim YS, Shin DH..  (2004)  Volatile constituents from the leaves of Callicarpa japonica Thunb. and their antibacterial activities.,  52  (4): [PMID:14969531] [10.1021/jf034936d]

5. Unpublished dataset, 

6. Unpublished dataset, 

7. PubChem BioAssay data set, 

8. Loeffler LJ, Sajadi Z, Hall IH..  (1977)  Antineoplastic agents. 2. Structure-activity studies on N-protected vinyl, 1,2-dibromoethyl, and cyanomethyl esters of several amino acids.,  20  (12): [PMID:592323] [10.1021/jm00222a009]

9. Soubhye J, Gelbcke M, Van Antwerpen P, Dufrasne F, Boufadi MY, Nève J, Furtmüller PG, Obinger C, Zouaoui Boudjeltia K, Meyer F..  (2017)  From Dynamic Combinatorial Chemistry to in Vivo Evaluation of Reversible and Irreversible Myeloperoxidase Inhibitors.,  8  (2): [PMID:28197313] [10.1021/acsmedchemlett.6b00417]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Gene Expression Atlas Compounds