CAS RN: 865887-46-3
Oleuropeic acid 8-O-glucoside
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS865887-46-3
- Purity/Analytical Methods: >99.0%
865887-46-3 / (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid
Basic Information
CAS
865887-46-3
Multi CAS
Yes
Molecular Formula
C16H26O8
Molecular Weight
346.370000
Exact Mass
346.162768
InChI
InChI=1S/C16H26O8/c1-16(2,9-5-3-8(4-6-9)14(21)22)24-15-13(20)12(19)11(18)10(7-17)23-15/h3,9-13,15,17-20H,4-7H2,1-2H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m1/s1
InChIKey
RQEWNDZNKBUWDH-LREAXHOUSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.81
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
5
Molar refractivity
81.99
TPSA
136.68
LogP / Solubility
WLOGP
-0.61
MLOGP
-0.52
XLogP3
-0.4
Consensus LogP
-0.51
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-5.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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