CAS RN: 20869-95-8
5,7-DIHYDROXY-3-METHOXY-2-(4-METHOXY-PHENYL)-CHROMEN-4-ONE
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- Product code: starshine_CAS20869-95-8
- Purity/Analytical Methods: >99.0%
20869-95-8 / 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one
Basic Information
CAS
20869-95-8
Multi CAS
No
Molecular Formula
C17H14O6
Molecular Weight
314.290000
Exact Mass
314.079038
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
InChI
InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3
InChIKey
RJCJVIFSIXKSAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.35
TPSA
89.13
LogP / Solubility
WLOGP
2.89
MLOGP
2.56
XLogP3
2.5
Consensus LogP
2.65
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
