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CAS 119239-49-5 Gomisin S molecular structure lightbox
CAS RN: 119239-49-5

Gomisin S

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260628 5mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS119239-49-5
  • Purity/Analytical Methods: >99.0%
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119239-49-5 / (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol

UEA23949

Standard CAS: 119239-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119239-49-5
Multi CAS
Yes
Molecular Formula
C23H30O7
Molecular Weight
418.500000
Exact Mass
418.199153
SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@H]1C)O)OC)OC)OC)OC)OC)O
InChI
InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19-/m0/s1
InChIKey
FNANNZAGLCKFOL-ZKTNFTSUSA-N
Synonyms
UEA23949

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
113.29
TPSA
86.61

LogP / Solubility

WLOGP
3.96
MLOGP
3.51
XLogP3
3.8
Consensus LogP
3.76
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

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)
-2.46

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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