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CAS 52949-83-4 Ajugol molecular structure lightbox
CAS RN: 52949-83-4

Ajugol

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260526 10mg In stock Shanghai Inquiry
Batchno.20260126 25mg Out of stock Inquiry
Batchno.20250427 50mg Out of stock Inquiry
  • Product code: starshine_CAS52949-83-4
  • Purity/Analytical Methods: >99.0%
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52949-83-4 / (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 52949-83-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52949-83-4
Multi CAS
Yes
Molecular Formula
C15H24O9
Molecular Weight
348.340000
Exact Mass
348.142032
InChI
InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1
InChIKey
VELYAQRXBJLJAK-XKKWFBPMSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
6
Molar refractivity
77.09
TPSA
149.07

LogP / Solubility

WLOGP
-2.58
MLOGP
-2.25
XLogP3
-2.2
Consensus LogP
-2.34
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.14
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7.5

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