CAS RN: 16692-52-7
2-(4-Methoxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS16692-52-7
- Purity/Analytical Methods: >99.0%
16692-52-7 / 3,5,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Basic Information
CAS
16692-52-7
Multi CAS
No
Molecular Formula
C19H18O6
Molecular Weight
342.300000
Exact Mass
342.110338
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
InChI
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)16-14(23-3)9-13(22-2)10-15(16)25-18/h5-10H,1-4H3
InChIKey
YZWIIEJLESXODL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
94.13
TPSA
67.13
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
3.3
Consensus LogP
3.29
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS16695-41-3
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