CAS RN: 29388-33-8
Anhydrosecoisolariciresinol
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS29388-33-8
- Purity/Analytical Methods: >99.0%
29388-33-8 / 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol
Basic Information
CAS
29388-33-8
Multi CAS
Yes
Molecular Formula
C20H24O5
Molecular Weight
344.400000
Exact Mass
344.162374
InChI
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3
InChIKey
ROGUIJKVZZROIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.52
TPSA
68.15
LogP / Solubility
WLOGP
3.16
MLOGP
2.8
XLogP3
3.5
Consensus LogP
3.15
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
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
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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