CAS RN: 54377-24-1
7-Hydroxy-5,8-dimethoxyflavane
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS54377-24-1
- Purity/Analytical Methods: >99.0%
54377-24-1 / 7-hydroxy-5,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
Basic Information
CAS
54377-24-1
Multi CAS
Yes
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-20-14-9-12(19)16(21-2)17-15(14)11(18)8-13(22-17)10-6-4-3-5-7-10/h3-7,9,13,19H,8H2,1-2H3
InChIKey
JPDGNPJTSCOMQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.97
TPSA
64.99
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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