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CAS 54854-91-0 Tetrahydro-4-(1,3-benzodioxol-5-ylmethyl)-2-(4-hydroxy-3-methoxyphenyl)-3-furanmethanol molecular structure lightbox
CAS RN: 54854-91-0

Tetrahydro-4-(1,3-benzodioxol-5-ylmethyl)-2-(4-hydroxy-3-methoxyphenyl)-3-furanmethanol

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  • Product code: starshine_CAS54854-91-0
  • Purity/Analytical Methods: >99.0%
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54854-91-0 / 4-[4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

Standard CAS: 54854-91-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54854-91-0
Multi CAS
Yes
Molecular Formula
C20H22O6
Molecular Weight
358.400000
Exact Mass
358.141638
InChI
InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3
InChIKey
GRYMYKQGSSTJBA-UHFFFAOYSA-N

Physical Properties

Melting Point
140 - 141 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
93.69
TPSA
77.38

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
2.6
Consensus LogP
2.55
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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