ID: ALA2429909

Max Phase: Preclinical

Molecular Formula: C18H19NO5

Molecular Weight: 329.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc(OC)ccc21

Standard InChI:  InChI=1S/C18H19NO5/c1-5-19-10-11(13-9-12(22-4)6-7-15(13)19)8-14-16(20)23-18(2,3)24-17(14)21/h6-10H,5H2,1-4H3

Standard InChI Key:  UKIBCGIKAAHGAO-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: 329.35

Molecular Weight (Monoisotopic): 329.1263

AlogP: 2.89

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -0.79

References

1. Thirupathi G, Venkatanarayana M, Dubey PK, Bharathi Kumari Y.  (2013)  Eco-friendly synthesis and antimicrobial activities of substituted-5-(1H-indol-3-yl)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione derivatives,  [10.1007/s00044-013-0728-8]

Source

Source(1):

• Scientific Literature