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CAS 26271-33-0 2,3′,4,6-Tetrahydroxybenzophenone molecular structure lightbox
CAS RN: 26271-33-0

2,3′,4,6-Tetrahydroxybenzophenone

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS26271-33-0
  • Purity/Analytical Methods: >99.0%
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26271-33-0 / (3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone

Standard CAS: 26271-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26271-33-0
Multi CAS
No
Molecular Formula
C13H10O5
Molecular Weight
246.210000
Exact Mass
246.052823
SMILES
C1=CC(=CC(=C1)O)C(=O)C2=C(C=C(C=C2O)O)O
InChI
InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
InChIKey
QWRYPHZJTWQLFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
62.98
TPSA
97.99

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
2.4
Consensus LogP
1.89
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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