6-O-(p O-n-Octyl-phen-1-yl)-alpha-D-galactopyranose

ID: ALA2333728

Chembl Id: CHEMBL2333728

PubChem CID: 71653725

Max Phase: Preclinical

Molecular Formula: C20H32O7

Molecular Weight: 384.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C20H32O7/c1-2-3-4-5-6-7-12-25-14-8-10-15(11-9-14)26-13-16-17(21)18(22)19(23)20(24)27-16/h8-11,16-24H,2-7,12-13H2,1H3/t16-,17+,18+,19-,20+/m1/s1

Standard InChI Key:  ODANVHCQYDWNSX-CXQPBAHBSA-N

Alternative Forms

1. Parent:

   

   ALA2333728

   (2S,3R,4S,5R,6R)-6-[(4-octoxyphenoxy)methyl]oxane-2,3,4,5-tetrol

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: 384.47

Molecular Weight (Monoisotopic): 384.2148

AlogP: 1.60

#Rotatable Bonds: 11

Polar Surface Area: 108.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: 0.98

References

1. Chaveriat L, Gosselin I, Machut C, Martin P..  (2013)  Synthesis, surface tension properties and antibacterial activities of amphiphilic D-galactopyranose derivatives.,  62  [PMID:23353739] [10.1016/j.ejmech.2012.12.032]

Source

Source(1):

• Scientific Literature