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CAS 95839-45-5 Hedyotisol B molecular structure lightbox
CAS RN: 95839-45-5

Hedyotisol B

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Batchno.20250423 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS95839-45-5
  • Purity/Analytical Methods: >99.0%
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95839-45-5 / 2-[4-[6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

Standard CAS: 95839-45-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
95839-45-5
Multi CAS
Yes
Molecular Formula
C42H50O16
Molecular Weight
810.800000
Exact Mass
810.309886
InChI
InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3
InChIKey
LSWNERGQFCAXLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
6
Molar refractivity
205.7
TPSA
213.68

LogP / Solubility

WLOGP
4.17
MLOGP
3.74
XLogP3
2.6
Consensus LogP
3.5
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-9.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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