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CAS 522-53-2 LOBARIC ACID molecular structure lightbox
CAS RN: 522-53-2

LOBARIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS522-53-2
  • Purity/Analytical Methods: >99.0%
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522-53-2 / 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid

Standard CAS: 522-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
522-53-2
Multi CAS
Yes
Molecular Formula
C25H28O8
Molecular Weight
456.500000
Exact Mass
456.178418
InChI
InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)
InChIKey
JHEWMLHQNRHTQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
120.18
TPSA
119.36

LogP / Solubility

WLOGP
5.53
MLOGP
4.9
XLogP3
6.1
Consensus LogP
5.51
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.58

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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