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CAS 161068-53-7 EpiMedokoreanin B molecular structure lightbox
CAS RN: 161068-53-7

EpiMedokoreanin B

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250331 1mg Out of stock Inquiry
Batchno.20250711 5mg Out of stock Inquiry
  • Product code: starshine_CAS161068-53-7
  • Purity/Analytical Methods: >99.0%
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161068-53-7 / 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 161068-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161068-53-7
Multi CAS
No
Molecular Formula
C25H26O6
Molecular Weight
422.500000
Exact Mass
422.172939
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3
InChIKey
QLZMBCVLWOJASJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
120.85
TPSA
111.13

LogP / Solubility

WLOGP
5.3
MLOGP
4.69
XLogP3
6.2
Consensus LogP
5.4
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

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

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