CAS 117047-76-4 Arisantetralone A molecular structure

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CAS RN: 117047-76-4

Arisantetralone A

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Batchno.20250120	5mg	Out of stock	15 business days	Inquiry

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Product code: starshine_CAS117047-76-4
Purity/Analytical Methods: >99.0%

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117047-76-4 / (2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Arisantetralone A | MFCD30725007 | 7-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-2,3-dimethyl-tetralin-1-one

Standard CAS: 117047-76-4 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

117047-76-4

Multi CAS

Yes

Molecular Formula

C20H22O5

Molecular Weight

342.400000

Exact Mass

342.146724

SMILES

C[C@@H]1[C@@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)OC)O)C

InChI

InChI=1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1

InChIKey

PSFZYOUCEGTRJM-RMDKCXRXSA-N

Synonyms

Arisantetralone A MFCD30725007 7-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-6-methoxy-2,3-dimethyl-tetralin-1-one

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.35

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

93.82

TPSA

75.99

LogP / Solubility

WLOGP

3.72

MLOGP

3.29

XLogP3

3.7

Consensus LogP

3.57

Log S (ESOL)

-4.46

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.05

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.33

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.17

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

Arisantetralone A

Product Availability

117047-76-4 / (2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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