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CAS 647853-82-5 Trilobatin 2”-acetate molecular structure lightbox
CAS RN: 647853-82-5

Trilobatin 2”-acetate

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Batchno.20260505 5mg Out of stock Inquiry
  • Product code: starshine_CAS647853-82-5
  • Purity/Analytical Methods: >99.0%
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647853-82-5 / [(2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Standard CAS: 647853-82-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
647853-82-5
Multi CAS
Yes
Molecular Formula
C23H26O11
Molecular Weight
478.400000
Exact Mass
478.147512
InChI
InChI=1S/C23H26O11/c1-11(25)32-22-21(31)20(30)18(10-24)34-23(22)33-14-8-16(28)19(17(29)9-14)15(27)7-4-12-2-5-13(26)6-3-12/h2-3,5-6,8-9,18,20-24,26,28-31H,4,7,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
InChIKey
QIEAJYJXGQAYRU-DODNOZFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
6
Molar refractivity
114.47
TPSA
183.21

LogP / Solubility

WLOGP
0.37
MLOGP
0.36
XLogP3
1.4
Consensus LogP
0.71
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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