CAS RN: 526-06-7
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8 package records7 with current stock2 grade groups
- Product code: starshine_CAS526-06-7
- Purity/Analytical Methods: >99.0%
526-06-7 / (3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
Basic Information
CAS
526-06-7
Multi CAS
Yes
Molecular Formula
C22H26O6
Molecular Weight
386.400000
Exact Mass
386.172939
InChI
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
InChIKey
PEUUVVGQIVMSAW-RZTYQLBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
103.46
TPSA
55.38
LogP / Solubility
WLOGP
3.8
MLOGP
3.36
XLogP3
2.9
Consensus LogP
3.35
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
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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- Product Code: starshine_CAS526-08-9
- Purity/Analytical method: >99.0%
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