ID: ALA45237

Max Phase: Preclinical

Molecular Formula: C10H14O6

Molecular Weight: 230.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=C(O)C(=O)OC1C1COC(C)(C)O1

Standard InChI:  InChI=1S/C10H14O6/c1-10(2)14-4-5(16-10)7-8(13-3)6(11)9(12)15-7/h5,7,11H,4H2,1-3H3

Standard InChI Key:  IRFTYLPNPVDEBK-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: 230.22

Molecular Weight (Monoisotopic): 230.0790

AlogP: 0.48

#Rotatable Bonds: 2

Polar Surface Area: 74.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: -0.10

CX LogD: -0.16

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 1.91

References

1. Abell AD, Ratcliffe MJ, Gerrard J..  (1998)  Ascorbic acid-based inhibitors of alpha-amylases.,  8  (13): [PMID:9873419] [10.1016/s0960-894x(98)00298-4]

2. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J..  (2015)  From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors.,  23  (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007]

Source

Source(1):

• Scientific Literature