ID: ALA1950780

Max Phase: Preclinical

Molecular Formula: C6H12O6

Molecular Weight: 180.16

Molecule Type: Small molecule

Representations

Synonyms (2): (+)-Epi-Inositol | Cyclohexane-1,2,3,4,5,6-Hexaol
Synonyms from Alternative Forms(2):

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

Standard InChI:  InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+

Standard InChI Key:  CDAISMWEOUEBRE-NIPYSYMMSA-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: -3.83

#Rotatable Bonds: 0

Polar Surface Area: 121.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.29

CX Basic pKa:

CX LogP: -3.78

CX LogD: -3.78

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.23

Np Likeness Score: 0.68

References

1. Ryan M, Smith MP, Vinod TK, Lau WL, Keana JF, Griffith OH..  (1996)  Synthesis, structure-activity relationships, and the effect of polyethylene glycol on inhibitors of phosphatidylinositol-specific phospholipase C from Bacillus cereus.,  39  (22): [PMID:8893831] [10.1021/jm960434y]

2. Worawalai W, Rattanangkool E, Vanitcha A, Phuwapraisirisan P, Wacharasindhu S..  (2012)  Concise synthesis of (+)-conduritol F and inositol analogues from naturally available (+)-proto-quercitol and their glucosidase inhibitory activity.,  22  (4): [PMID:22290077] [10.1016/j.bmcl.2012.01.007]

3. Sara Tremolada; Loredana Redaelli; Lia Scarabottolo.  (2022)  Membrane potential based assay for SLC5A11 using HEK-293 SLC5A11 OE cells,  [10.5281/zenodo.7360579]

Source

Source(2):

• Scientific Literature
• RESOLUTE - Research Empowerment on Solute Carriers