CAS RN: 6559-91-7
4′-Demethylepipodophyllotoxin
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS6559-91-7
- Purity/Analytical Methods: >99.0%
6559-91-7 / (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Basic Information
CAS
6559-91-7
Multi CAS
Yes
Molecular Formula
C21H20O8
Molecular Weight
400.400000
Exact Mass
400.115818
InChI
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
InChIKey
YVCVYCSAAZQOJI-JHQYFNNDSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
98.52
TPSA
103.68
LogP / Solubility
WLOGP
2.11
MLOGP
1.88
XLogP3
1.7
Consensus LogP
1.9
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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- Product Code: starshine_CAS6575-07-1
- Purity/Analytical method: >99.0%
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