CAS RN: 76792-94-4
3-Hydroxy-4′,5,7-trimethoxyflavane
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS76792-94-4
- Purity/Analytical Methods: >99.0%
76792-94-4 / (2R,3R)-3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Basic Information
CAS
76792-94-4
Multi CAS
Yes
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
InChI
InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3
InChIKey
WXOQEHYPPLFAFZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.25
TPSA
74.22
LogP / Solubility
WLOGP
2.39
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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