CAS RN: 74892-45-8
5-Acetoxymatairesil dimethyl ether
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS74892-45-8
- Purity/Analytical Methods: >99.0%
74892-45-8 / [(R)-(3,4-dimethoxyphenyl)-[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl] acetate
Basic Information
CAS
74892-45-8
Multi CAS
Yes
Molecular Formula
C24H28O8
Molecular Weight
444.500000
Exact Mass
444.178418
InChI
InChI=1S/C24H28O8/c1-14(25)32-23(16-7-9-20(28-3)22(12-16)30-5)18-13-31-24(26)17(18)10-15-6-8-19(27-2)21(11-15)29-4/h6-9,11-12,17-18,23H,10,13H2,1-5H3/t17-,18+,23+/m1/s1
InChIKey
CJBJCEARMFPRTA-STSQHVNTSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
8
Molar refractivity
115.24
TPSA
89.52
LogP / Solubility
WLOGP
3.36
MLOGP
2.98
XLogP3
3.4
Consensus LogP
3.25
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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3′-ACETYLAMINO-4′-METHOXYACETOPHENONE
- CAS RN: 74896-31-4
- Product Code: starshine_CAS74896-31-4
- Purity/Analytical method: >99.0%
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