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CAS 78343-62-1 Pyranojacareubin molecular structure lightbox
CAS RN: 78343-62-1

Pyranojacareubin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS78343-62-1
  • Purity/Analytical Methods: >99.0%
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78343-62-1 / 4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21),17-octaen-13-one

Standard CAS: 78343-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78343-62-1
Multi CAS
No
Molecular Formula
C23H20O6
Molecular Weight
392.400000
Exact Mass
392.125988
InChI
InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3
InChIKey
ZMJXZBDITYZMTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.26
H-bond acceptors
6
H-bond donors
2
Molar refractivity
110.8
TPSA
89.13

LogP / Solubility

WLOGP
4.73
MLOGP
4.18
XLogP3
4.7
Consensus LogP
4.54
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.13
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)
-1.76

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
3.5

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