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CAS 117669-31-5 4′-deMethyldehydropodophyllotoxin molecular structure lightbox
CAS RN: 117669-31-5

4′-deMethyldehydropodophyllotoxin

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3 package records0 with current stock2 grade groups
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Batchno.20251121 1mg Out of stock Inquiry
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  • Product code: starshine_CAS117669-31-5
  • Purity/Analytical Methods: >99.0%
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117669-31-5 / 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

4'-demethyldehydropodophyllotoxin | 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one | 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-one

Standard CAS: 117669-31-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117669-31-5
Multi CAS
No
Molecular Formula
C21H16O8
Molecular Weight
396.300000
Exact Mass
396.084517
SMILES
COC1=CC(=CC(=C1O)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
InChI
InChI=1S/C21H16O8/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/h3-6,22-23H,7-8H2,1-2H3
InChIKey
BBMUNWUDCBRTKC-UHFFFAOYSA-N
Synonyms
4'-demethyldehydropodophyllotoxin 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-one RefChem:95959 Etoposide EP Impurity P

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
101.06
TPSA
103.68

LogP / Solubility

WLOGP
3.33
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
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)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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