ID: ALA96634

Max Phase: Preclinical

Molecular Formula: C10H15NO5

Molecular Weight: 229.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC1=NO[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@@H]12

Standard InChI:  InChI=1S/C10H15NO5/c1-10(2)14-8-7-6(13-9(8)15-10)5(4-12-3)11-16-7/h6-9H,4H2,1-3H3/t6-,7+,8-,9-/m0/s1

Standard InChI Key:  XPXFQHXMDKWDBY-KZVJFYERSA-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: 229.23

Molecular Weight (Monoisotopic): 229.0950

AlogP: 0.26

#Rotatable Bonds: 2

Polar Surface Area: 58.51

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: 0.80

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 0.76

References

1. Schaller C, Demange R, Picasso S, Vogel P..  (1999)  Specific, uncompetitive inhibition of beta-galactosidases by a 5,6-isopropylidenedioxyfuro[2,3-d]isoxazole-3-methanol derivative.,  9  (2): [PMID:10021944] [10.1016/s0960-894x(98)00722-7]

Source

Source(1):

• Scientific Literature