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CAS 69222-20-4 deoxypodophyllotoxin molecular structure lightbox
CAS RN: 69222-20-4

deoxypodophyllotoxin

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Batch No.PackageAvailabilityInquiry
Batchno.20251118 1mg Out of stock Inquiry
  • Product code: starshine_CAS69222-20-4
  • Purity/Analytical Methods: >99.0%
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69222-20-4 / 5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

Standard CAS: 69222-20-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69222-20-4
Multi CAS
Yes
Molecular Formula
C22H22O7
Molecular Weight
398.400000
Exact Mass
398.136553
InChI
InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3
InChIKey
ZGLXUQQMLLIKAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
102.15
TPSA
72.45

LogP / Solubility

WLOGP
2.92
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
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)
-3.08

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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