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CAS 155551-61-4 3a-Epiburchellin molecular structure lightbox
CAS RN: 155551-61-4

3a-Epiburchellin

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Batch No.PackageAvailabilityInquiry
Batchno.20260404 5mg Out of stock Inquiry
  • Product code: starshine_CAS155551-61-4
  • Purity/Analytical Methods: >99.0%
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155551-61-4 / (2R,3R,3aR)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one

Standard CAS: 155551-61-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155551-61-4
Multi CAS
No
Molecular Formula
C20H20O5
Molecular Weight
340.400000
Exact Mass
340.131074
SMILES
C[C@H]1[C@@H](OC2=CC(=O)C(=C[C@@]12CC=C)OC)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19+,20-/m0/s1
InChIKey
SOLJFAQVSWXZEQ-KNMUDHKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
90.98
TPSA
53.99

LogP / Solubility

WLOGP
3.68
MLOGP
3.26
XLogP3
3.8
Consensus LogP
3.58
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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