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CAS 85679-87-4 2-Propen-1-one, 1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)- molecular structure lightbox
CAS RN: 85679-87-4

2-Propen-1-one, 1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260225 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS85679-87-4
  • Purity/Analytical Methods: >99.0%
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85679-87-4 / 1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Standard CAS: 85679-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85679-87-4
Multi CAS
Yes
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
InChI
InChI=1S/C17H16O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-11,18H,1-2H3
InChIKey
ZCZLYSMNVIUXME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.02
TPSA
55.76

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.18
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
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
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
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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