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CAS 18423-69-3 CUBEBIN molecular structure lightbox
CAS RN: 18423-69-3

CUBEBIN

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  • Product code: starshine_CAS18423-69-3
  • Purity/Analytical Methods: >99.0%
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18423-69-3 / (2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

Standard CAS: 18423-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18423-69-3
Multi CAS
No
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
SMILES
C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1
InChIKey
DIYWRNLYKJKHAM-MDOVXXIYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
91.48
TPSA
66.38

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
3.4
Consensus LogP
2.71
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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