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CAS 58546-54-6 Gomisin A molecular structure lightbox
CAS RN: 58546-54-6

Gomisin A

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260120 20mg In stock Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250511 25mg In stock Inquiry
  • Product code: ICTG0537
  • Purity/Analytical Methods: >96.0%(HPLC)
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58546-54-6 / (9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

Standard CAS: 58546-54-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58546-54-6
Multi CAS
Yes
Molecular Formula
C23H28O7
Molecular Weight
416.500000
Exact Mass
416.183503
InChI
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1
InChIKey
ZWRRJEICIPUPHZ-SFDCACGMSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
111.4
TPSA
75.61

LogP / Solubility

WLOGP
3.6
MLOGP
3.2
XLogP3
3.9
Consensus LogP
3.57
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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