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CAS 1017277-40-5 Sanggenofuran B molecular structure lightbox
CAS RN: 1017277-40-5

Sanggenofuran B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1017277-40-5
  • Purity/Analytical Methods: >99.0%
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1017277-40-5 / 5-(6-methoxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol

Sanggenofuran B | 5-(6-methoxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol | orb1681755

Standard CAS: 1017277-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017277-40-5
Multi CAS
No
Molecular Formula
C20H20O4
Molecular Weight
324.400000
Exact Mass
324.136159
SMILES
CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)OC)O)C
InChI
InChI=1S/C20H20O4/c1-12(2)4-7-16-17(21)8-14(9-18(16)22)19-10-13-5-6-15(23-3)11-20(13)24-19/h4-6,8-11,21-22H,7H2,1-3H3
InChIKey
JCWAZFVQFSNZQI-UHFFFAOYSA-N
Synonyms
Sanggenofuran B 5-(6-methoxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol orb1681755 HY-N9067 AKOS040762294

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.67
TPSA
62.83

LogP / Solubility

WLOGP
5.03
MLOGP
4.44
XLogP3
5.2
Consensus LogP
4.89
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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