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CAS 1057666-04-2 1-Propanone, 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)- molecular structure lightbox
CAS RN: 1057666-04-2

1-Propanone, 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)-

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  • Product code: starshine_CAS1057666-04-2
  • Purity/Analytical Methods: >99.0%
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1057666-04-2 / 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

4'-Hydroxy-2,6-dimethoxydihydrochalcone | RefChem:911748 | Cochinchinenin A

Standard CAS: 1057666-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1057666-04-2
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
SMILES
COC1=C(C(=CC=C1)OC)CCC(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3
InChIKey
BRIOVNZRUNCVKT-UHFFFAOYSA-N
Synonyms
4'-Hydroxy-2,6-dimethoxydihydrochalcone RefChem:911748 Cochinchinenin A 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one VF28BF5REK

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.3
TPSA
55.76

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.1
Consensus LogP
3.06
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

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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