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CAS 97465-80-0 Hedyotol D molecular structure lightbox
CAS RN: 97465-80-0

Hedyotol D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS97465-80-0
  • Purity/Analytical Methods: >99.0%
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97465-80-0 / 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol

Standard CAS: 97465-80-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97465-80-0
Multi CAS
Yes
Molecular Formula
C31H36O11
Molecular Weight
584.600000
Exact Mass
584.225762
InChI
InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28+,29+,30+/m0/s1
InChIKey
DVTIDVKFFJRCAB-JFLAKTNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
4
Molar refractivity
149.69
TPSA
145.53

LogP / Solubility

WLOGP
3.68
MLOGP
3.29
XLogP3
2.4
Consensus LogP
3.12
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
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)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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