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CAS 81426-17-7 8-Hydroxypinoresinol molecular structure lightbox
CAS RN: 81426-17-7

8-Hydroxypinoresinol

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  • Product code: starshine_CAS81426-17-7
  • Purity/Analytical Methods: >99.0%
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81426-17-7 / (3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

Standard CAS: 81426-17-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
81426-17-7
Multi CAS
Yes
Molecular Formula
C20H22O7
Molecular Weight
374.400000
Exact Mass
374.136553
InChI
InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1
InChIKey
CICMVLOHBZPXIT-WNISUXOKSA-N

Physical Properties

Melting Point
183 - 185 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
95.14
TPSA
97.61

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
1.2
Consensus LogP
1.85
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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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