CAS RN: 14348-16-4
(2S)-4′,5,7-Trihydroxy-6-methylflavanone
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS14348-16-4
- Purity/Analytical Methods: >99.0%
14348-16-4 / 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
Basic Information
CAS
14348-16-4
Multi CAS
No
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
SMILES
CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3
InChIKey
SLFZBNOERHGNMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
74.93
TPSA
86.99
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.47
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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