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CAS 117204-81-6 SOPHORAISOFLAVONEA molecular structure lightbox
CAS RN: 117204-81-6

SOPHORAISOFLAVONEA

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  • Product code: starshine_CAS117204-81-6
  • Purity/Analytical Methods: >99.0%
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117204-81-6 / 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-4-one

Sophoraisoflavone A | 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-4-one | RefChem:184362

Standard CAS: 117204-81-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117204-81-6
Multi CAS
Yes
Molecular Formula
C20H16O6
Molecular Weight
352.300000
Exact Mass
352.094688
SMILES
CC1(C=CC2=C(C=CC(=C2O1)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
InChI
InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3
InChIKey
RIDRQWKYWXHAOD-UHFFFAOYSA-N
Synonyms
Sophoraisoflavone A 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-4-one RefChem:184362 SophoraisoflavoneA Allolicoisoflavone B

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
96.66
TPSA
100.13

LogP / Solubility

WLOGP
3.76
MLOGP
3.33
XLogP3
3.6
Consensus LogP
3.56
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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