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CAS 3590-93-0 4’－Demethyldeoxypodophyllotoxin molecular structure lightbox
CAS RN: 3590-93-0

4’－Demethyldeoxypodophyllotoxin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 10mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3590-93-0
  • Purity/Analytical Methods: >99.0%
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3590-93-0 / 5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

Standard CAS: 3590-93-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3590-93-0
Multi CAS
Yes
Molecular Formula
C21H20O7
Molecular Weight
384.400000
Exact Mass
384.120903
InChI
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
InChIKey
RFDMNXDDRXVJTM-RQUSPXKASA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
97.26
TPSA
83.45

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.8
Consensus LogP
2.58
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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
Yes
Log Kp (skin permeation)
-3.21

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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