CAS RN: 28342-31-6

Ethoxysanguinarine

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  • Product code: starshine_CAS28342-31-6
  • Purity/Analytical Methods: >99.0%
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28342-31-6 / 23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene

Standard CAS: 28342-31-6 Multi CAS: Yes

Basic Information

CAS
28342-31-6
Multi CAS
Yes
Molecular Formula
C22H19NO5
Molecular Weight
377.400000
Exact Mass
377.126323
InChI
InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3
InChIKey
FCEXWTOTHXCQCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
104.4
TPSA
49.39

LogP / Solubility

WLOGP
4.45
MLOGP
3.94
XLogP3
4.5
Consensus LogP
4.3
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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