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CAS 2068-02-2 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone molecular structure lightbox
CAS RN: 2068-02-2

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 25mg / 100mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2068-02-2
  • Purity/Analytical Methods: >99.0%
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2068-02-2 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one

Standard CAS: 2068-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2068-02-2
Multi CAS
No
Molecular Formula
C17H14O7
Molecular Weight
330.290000
Exact Mass
330.073953
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
InChIKey
LUJAXSNNYBCFEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
3
Molar refractivity
86.02
TPSA
109.36

LogP / Solubility

WLOGP
2.59
MLOGP
2.3
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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