CAS RN: 58762-96-2
Pistilbeside
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS58762-96-2
- Purity/Analytical Methods: >99.0%
58762-96-2 / (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
58762-96-2
Multi CAS
Yes
Molecular Formula
C21H24O8
Molecular Weight
404.400000
Exact Mass
404.147118
InChI
InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
IIISUZGWBIPYEJ-DXKBKAGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
104.42
TPSA
128.84
LogP / Solubility
WLOGP
0.75
MLOGP
0.68
XLogP3
1.4
Consensus LogP
0.94
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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- Product Code: starshine_CAS58763-57-8
- Purity/Analytical method: >99.0%
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