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CAS 1616592-62-1 3,8-Dihydroxy-1,9-dimethoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one molecular structure lightbox
CAS RN: 1616592-62-1

3,8-Dihydroxy-1,9-dimethoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251217 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1616592-62-1
  • Purity/Analytical Methods: >99.0%
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1616592-62-1 / 3,8-dihydroxy-1,9-dimethoxy-[1]benzofuro[2,3-b]chromen-11-one

Standard CAS: 1616592-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616592-62-1
Multi CAS
No
Molecular Formula
C17H12O7
Molecular Weight
328.270000
Exact Mass
328.058303
SMILES
COC1=CC(=CC2=C1C(=O)C3=C(O2)OC4=CC(=C(C=C43)OC)O)O
InChI
InChI=1S/C17H12O7/c1-21-11-5-8-10(6-9(11)19)23-17-14(8)16(20)15-12(22-2)3-7(18)4-13(15)24-17/h3-6,18-19H,1-2H3
InChIKey
KYWPNBDUOWOKKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
86.2
TPSA
102.27

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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