CAS RN: 38963-95-0
TRANS-RESVERATROL 4′-O-BETA-D-GLUCURONIDE
Product Availability
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8 package records6 with current stock2 grade groups
- Product code: starshine_CAS38963-95-0
- Purity/Analytical Methods: >99.0%
38963-95-0 / (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
38963-95-0
Multi CAS
Yes
Molecular Formula
C20H22O8
Molecular Weight
390.400000
Exact Mass
390.131468
InChI
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
InChIKey
RUOKEYJFAJITAG-CUYWLFDKSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
99.54
TPSA
139.84
LogP / Solubility
WLOGP
0.45
MLOGP
0.42
XLogP3
1.7
Consensus LogP
0.86
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-4.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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