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CAS 877875-96-2 erythro-Guaiacylglycerol β-sinapyl ether molecular structure lightbox
CAS RN: 877875-96-2

erythro-Guaiacylglycerol β-sinapyl ether

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS877875-96-2
  • Purity/Analytical Methods: >99.0%
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877875-96-2 / 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propane-1,3-diol

Standard CAS: 877875-96-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
877875-96-2
Multi CAS
Yes
Molecular Formula
C21H26O8
Molecular Weight
406.400000
Exact Mass
406.162768
InChI
InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20+/m1/s1
InChIKey
JVQPMSYMHZSFNV-UHDDOPSISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
106.79
TPSA
117.84

LogP / Solubility

WLOGP
1.9
MLOGP
1.69
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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