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CAS 35897-92-8 LIGSTROSIDE molecular structure lightbox
CAS RN: 35897-92-8

LIGSTROSIDE

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Batchno.20260601 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS35897-92-8
  • Purity/Analytical Methods: >99.0%
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35897-92-8 / methyl 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Standard CAS: 35897-92-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35897-92-8
Multi CAS
Yes
Molecular Formula
C25H32O12
Molecular Weight
524.500000
Exact Mass
524.189376
InChI
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1
InChIKey
GMQXOLRKJQWPNB-MVVLSVRYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
5
Molar refractivity
124.46
TPSA
181.44

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.26
XLogP3
-0.1
Consensus LogP
-0.23
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-6.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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