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CAS 114420-67-6 BRUSATOL molecular structure lightbox
CAS RN: 114420-67-6

BRUSATOL

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  • Product code: starshine_CAS114420-67-6
  • Purity/Analytical Methods: >99.0%
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114420-67-6 / [(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

b-D-Glucopyranoside,2-(acetyloxy)-1-[[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl,[S-(E)]- | PEA42067

Standard CAS: 114420-67-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114420-67-6
Multi CAS
Yes
Molecular Formula
C20H26O11
Molecular Weight
442.400000
Exact Mass
442.147512
SMILES
CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1
InChIKey
YQKQOLPNKNHLBO-KRJCNZRASA-N
Synonyms
b-D-Glucopyranoside,2-(acetyloxy)-1-[[[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl,[S-(E)]- PEA42067

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
5
Molar refractivity
103.37
TPSA
172.21

LogP / Solubility

WLOGP
-1.3
MLOGP
-1.12
XLogP3
-0.5
Consensus LogP
-0.97
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-6.34

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
5.5

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