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CAS 172549-37-0 Senkyunolide R molecular structure lightbox
CAS RN: 172549-37-0

Senkyunolide R

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Batchno.20251202 5mg Out of stock Inquiry
  • Product code: starshine_CAS172549-37-0
  • Purity/Analytical Methods: >99.0%
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172549-37-0 / (3Z,6S,7S)-6,7-dihydroxy-3-[(2R)-2-hydroxybutylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

Standard CAS: 172549-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172549-37-0
Multi CAS
No
Molecular Formula
C12H16O5
Molecular Weight
240.250000
Exact Mass
240.099774
SMILES
CC[C@H](/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1)O
InChI
InChI=1S/C12H16O5/c1-2-6(13)5-9-7-3-4-8(14)11(15)10(7)12(16)17-9/h5-6,8,11,13-15H,2-4H2,1H3/b9-5-/t6-,8+,11-/m1/s1
InChIKey
XJGANEFDEDYAJS-QPICXUTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
58.75
TPSA
86.99

LogP / Solubility

WLOGP
0.01
MLOGP
0.01
XLogP3
-0.8
Consensus LogP
-0.26
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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