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CAS 55332-76-8 Agigenin molecular structure lightbox
CAS RN: 55332-76-8

Agigenin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS55332-76-8
  • Purity/Analytical Methods: >99.0%
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55332-76-8 / 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol

Standard CAS: 55332-76-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55332-76-8
Multi CAS
Yes
Molecular Formula
C27H44O5
Molecular Weight
448.600000
Exact Mass
448.318875
InChI
InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
InChIKey
FYRLHXNMINIDCB-LEGLVIAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
120.5
TPSA
79.15

LogP / Solubility

WLOGP
3.74
MLOGP
3.32
XLogP3
4.2
Consensus LogP
3.75
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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