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CAS 1156-78-1 2′-HYDROXYGENISTEIN molecular structure lightbox
CAS RN: 1156-78-1

2′-HYDROXYGENISTEIN

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  • Product code: starshine_CAS1156-78-1
  • Purity/Analytical Methods: >99.0%
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1156-78-1 / 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

2'-Hydroxygenistein | 2',4',5,7-Tetrahydroxyisoflavone | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Standard CAS: 1156-78-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1156-78-1
Multi CAS
Yes
Molecular Formula
C15H10O6
Molecular Weight
286.240000
Exact Mass
286.047738
SMILES
C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O
InChI
InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H
InChIKey
GSSOWCUOWLMMRJ-UHFFFAOYSA-N
Synonyms
2'-Hydroxygenistein 2',4',5,7-Tetrahydroxyisoflavone 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one Isoflavone, 2',4',5,7-tetrahydroxy- 1R3U5726T2

Physical Properties

Melting Point
270 - 273 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
74.58
TPSA
111.13

LogP / Solubility

WLOGP
2.28
MLOGP
2.02
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.85

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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