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CAS 60660-50-6 ISOPICROPODOPHYLLONE molecular structure lightbox
CAS RN: 60660-50-6

ISOPICROPODOPHYLLONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250112 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS60660-50-6
  • Purity/Analytical Methods: >99.0%
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60660-50-6 / 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Standard CAS: 60660-50-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60660-50-6
Multi CAS
Yes
Molecular Formula
C22H22O8
Molecular Weight
414.400000
Exact Mass
414.131468
InChI
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18-,19+,20-/m1/s1
InChIKey
YJGVMLPVUAXIQN-NWTFUFRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
103.4
TPSA
92.68

LogP / Solubility

WLOGP
2.41
MLOGP
2.15
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
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)
-3.54

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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