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CAS 25782-24-5 4H-1-Benzopyran-4-one,5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy- molecular structure lightbox
CAS RN: 25782-24-5

4H-1-Benzopyran-4-one,5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-

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Batchno.20260614 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS25782-24-5
  • Purity/Analytical Methods: >99.0%
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25782-24-5 / 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one

Standard CAS: 25782-24-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25782-24-5
Multi CAS
No
Molecular Formula
C17H14O7
Molecular Weight
330.290000
Exact Mass
330.073953
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O)O
InChI
InChI=1S/C17H14O7/c1-22-11-4-3-8(5-9(11)18)12-6-10(19)15-13(24-12)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3
InChIKey
GCKIPZDMMOATHU-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
2.6
Consensus LogP
2.5
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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