CAS RN: 823182-23-6
Breyniaionoside A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS823182-23-6
- Purity/Analytical Methods: >99.0%
823182-23-6 / cis-(4S,5R)-4-hydroxy-4-[(E)-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
Basic Information
CAS
823182-23-6
Multi CAS
Yes
Molecular Formula
C19H32O9
Molecular Weight
404.500000
Exact Mass
404.204633
InChI
InChI=1S/C19H32O9/c1-10-6-11(22)7-18(2,3)19(10,26)5-4-12(8-20)27-17-16(25)15(24)14(23)13(9-21)28-17/h4-5,10,12-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,12?,13-,14-,15+,16-,17-,19-/m1/s1
InChIKey
JTIZGDFRGKUHKK-XUQLTRDPSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.84
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
6
Molar refractivity
97
TPSA
156.91
LogP / Solubility
WLOGP
-1.52
MLOGP
-1.32
XLogP3
-1.8
Consensus LogP
-1.55
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-6.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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