ID: ALA1873035

Max Phase: Phase

Molecular Formula: C6H12O6

Molecular Weight: 180.16

Molecule Type: Small molecule

Representations

Synonyms (3): L(-)-glucose | Levoglucose | FM-602
Synonyms from Alternative Forms(3):

Canonical SMILES:  OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1

Standard InChI Key:  WQZGKKKJIJFFOK-ZZWDRFIYSA-N

Molecule Features

Natural Product: Yes

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: 180.16

Molecular Weight (Monoisotopic): 180.0634

AlogP: -3.22

#Rotatable Bonds: 1

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: -2.93

CX LogD: -2.93

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.29

Np Likeness Score: 2.63

References

1. Anderson RA, Oswald C, Zaneveld LJ..  (1981)  Inhibition of human acrosin by monosaccharides and related compounds: structure-activity relationships.,  24  (11): [PMID:7031247] [10.1021/jm00143a005]

2. Dumas DP, Ichikawa Y, Wong C, Lowe JB, Nair RP.  (1991)  Enzymatic synthesis of sialyl Lex and derivatives based on a recombinant fucosyltransferase,  1  (8): [10.1016/S0960-894X(00)80270-X]

3. PubChem BioAssay data set, 

4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

5. Unpublished dataset, 

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names