CAS RN: 101691-27-4
Barpisoflavone A
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS101691-27-4
- Purity/Analytical Methods: >99.0%
101691-27-4 / 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-4-one
Barpisoflavone A | 3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXYCHROMEN-4-ONE | 2',4',7-Trihydroxy-5-methoxyisoflavone
Basic Information
CAS
101691-27-4
Multi CAS
Yes
Molecular Formula
C16H12O6
Molecular Weight
300.260000
Exact Mass
300.063388
SMILES
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-13-5-9(18)6-14-15(13)16(20)11(7-22-14)10-3-2-8(17)4-12(10)19/h2-7,17-19H,1H3
InChIKey
TUTSVLUUGMNALO-UHFFFAOYSA-N
Synonyms
Barpisoflavone A
3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXYCHROMEN-4-ONE
2',4',7-Trihydroxy-5-methoxyisoflavone
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one
RefChem:116578
Physical Properties
Melting Point
290 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
79.47
TPSA
100.13
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.1
Consensus LogP
2.33
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.72
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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