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CAS 58274-56-9 kakkalide molecular structure lightbox
CAS RN: 58274-56-9

kakkalide

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 10mg In stock Shanghai Inquiry
Batchno.20250515 1mg In stock Shanghai Inquiry
Batchno.20250530 25mg In stock Shanghai Inquiry
Batchno.20250714 50mg In stock Shanghai Inquiry
Batchno.20260123 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS58274-56-9
  • Purity/Analytical Methods: >99.0%
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58274-56-9 / 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 58274-56-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58274-56-9
Multi CAS
Yes
Molecular Formula
C28H32O15
Molecular Weight
608.500000
Exact Mass
608.174120
InChI
InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27+,28-/m1/s1
InChIKey
QTVAYNGFFDZGDR-CIJVEFAYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
7
Molar refractivity
143.71
TPSA
227.2

LogP / Solubility

WLOGP
-1.18
MLOGP
-0.99
XLogP3
-0.9
Consensus LogP
-1.02
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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