ID: ALA320232

Max Phase: Preclinical

Molecular Formula: C11H17NO6

Molecular Weight: 259.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCOCC1=NO[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@@H]12

Standard InChI:  InChI=1S/C11H17NO6/c1-11(2)16-9-8-7(15-10(9)17-11)6(12-18-8)4-14-5-13-3/h7-10H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1

Standard InChI Key:  CGSFDMNLTPJTRF-JXUBOQSCSA-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: 259.26

Molecular Weight (Monoisotopic): 259.1056

AlogP: 0.24

#Rotatable Bonds: 4

Polar Surface Area: 67.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 0.89

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