ID: ALA1404017

Max Phase: Preclinical

Molecular Formula: C4H8O

Molecular Weight: 72.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C=O

Standard InChI:  InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

Standard InChI Key:  AMIMRNSIRUDHCM-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: 72.11

Molecular Weight (Monoisotopic): 72.0575

AlogP: 0.84

#Rotatable Bonds: 1

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: 0.86

CX LogD: 0.86

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.42

Np Likeness Score: 1.00

References

1. PubChem BioAssay data set, 

2. Hammond DG, Rangel S, Kubo I..  (2000)  Volatile aldehydes are promising broad-spectrum postharvest insecticides.,  48  (9): [PMID:10995371] [10.1021/jf000233+]

3. PubChem BioAssay data set, 

4. 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(2):

• Scientific Literature
• PubChem BioAssays