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CAS 528-63-2 galgravin molecular structure lightbox
CAS RN: 528-63-2

galgravin

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  • Product code: starshine_CAS528-63-2
  • Purity/Analytical Methods: >99.0%
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528-63-2 / (2R,3R,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane

Standard CAS: 528-63-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
528-63-2
Multi CAS
Yes
Molecular Formula
C22H28O5
Molecular Weight
372.500000
Exact Mass
372.193674
InChI
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+
InChIKey
JLJAVUZBHSLLJL-DQEHQXCCSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
103.99
TPSA
46.15

LogP / Solubility

WLOGP
4.81
MLOGP
4.25
XLogP3
4.4
Consensus LogP
4.49
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

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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