CAS 1775-97-9 4′,6′-DIMETHOXY-2′-HYDROXYCHALCONE molecular structure

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CAS RN: 1775-97-9

4′,6′-DIMETHOXY-2′-HYDROXYCHALCONE

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Product code: starshine_CAS1775-97-9
Purity/Analytical Methods: >99.0%

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1775-97-9 / (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one

Standard CAS: 1775-97-9 Multi CAS: No

Basic Information Physical Properties Computed Properties

Basic Information

CAS

1775-97-9

Multi CAS

Molecular Formula

C17H16O4

Molecular Weight

284.310000

Exact Mass

284.104859

SMILES

COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O

InChI

InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+

InChIKey

QKQLSQLKXBHUSO-CMDGGOBGSA-N

Physical Properties

Melting Point

91 °C

Physical Description

Solid

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.12

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

81.02

TPSA

55.76

LogP / Solubility

WLOGP

3.31

MLOGP

2.92

XLogP3

3.8

Consensus LogP

3.34

Log S (ESOL)

-3.78

Class (ESOL)

Poorly soluble

Log S (Ali)

-4.28

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-4.85

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.11

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Yes

Synthetic Accessibility

2.5

4′,6′-DIMETHOXY-2′-HYDROXYCHALCONE

Product Availability

1775-97-9 / (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one

Basic Information

Physical Properties

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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