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CAS 443908-19-8 Glycosmisic acid molecular structure lightbox
CAS RN: 443908-19-8

Glycosmisic acid

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  • Product code: starshine_CAS443908-19-8
  • Purity/Analytical Methods: >99.0%
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443908-19-8 / (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

Standard CAS: 443908-19-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
443908-19-8
Multi CAS
Yes
Molecular Formula
C20H20O7
Molecular Weight
372.400000
Exact Mass
372.120903
InChI
InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
InChIKey
FHYQIQMSODIFCP-WARYXCEBSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
97.52
TPSA
105.45

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.1
Consensus LogP
2.41
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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