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CAS 2222285-84-7 Epimedonin J molecular structure lightbox
CAS RN: 2222285-84-7

Epimedonin J

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2222285-84-7
  • Purity/Analytical Methods: >99.0%
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2222285-84-7 / 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-8-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 2222285-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2222285-84-7
Multi CAS
No
Molecular Formula
C25H26O6
Molecular Weight
422.500000
Exact Mass
422.172939
SMILES
CC(=CCC1=C(C=CC(=C1)OC2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-14(2)5-7-16-11-17(8-10-19(16)26)30-23-13-22(29)24-21(28)12-20(27)18(25(24)31-23)9-6-15(3)4/h5-6,8,10-13,26-28H,7,9H2,1-4H3
InChIKey
SLJQOYUZQWTWBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
120.26
TPSA
100.13

LogP / Solubility

WLOGP
5.72
MLOGP
5.06
XLogP3
6.6
Consensus LogP
5.79
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.24

Drug-likeness / Medicinal Chemistry

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

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