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CAS 15265-26-6 PHENOLPHTHALEIN GLUCURONIC ACID molecular structure lightbox
CAS RN: 15265-26-6

PHENOLPHTHALEIN GLUCURONIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260327 5mg / 25mg Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS15265-26-6
  • Purity/Analytical Methods: >99.0%
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15265-26-6 / (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic acid

Standard CAS: 15265-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15265-26-6
Multi CAS
No
Molecular Formula
C26H22O10
Molecular Weight
494.400000
Exact Mass
494.121297
SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26?/m0/s1
InChIKey
FXJYOZKDDSONLX-XADSOVDISA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
5
Molar refractivity
121.23
TPSA
162.98

LogP / Solubility

WLOGP
1.13
MLOGP
1.03
XLogP3
2.3
Consensus LogP
1.49
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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