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CAS 81446-29-9 (-)-PINORESINOL molecular structure lightbox
CAS RN: 81446-29-9

(-)-PINORESINOL

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS81446-29-9
  • Purity/Analytical Methods: >99.0%
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81446-29-9 / 4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

Standard CAS: 81446-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81446-29-9
Multi CAS
Yes
Molecular Formula
C20H22O6
Molecular Weight
358.400000
Exact Mass
358.141638
InChI
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1
InChIKey
HGXBRUKMWQGOIE-NSMLZSOPSA-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
2
Molar refractivity
93.68
TPSA
77.38

LogP / Solubility

WLOGP
3.19
MLOGP
2.83
XLogP3
2.3
Consensus LogP
2.77
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-2.64

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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