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CAS 1097016-89-1 1-(2,5-diMethoxyphenyl)-2-(3-Methoxyphenyl)ethanone molecular structure lightbox
CAS RN: 1097016-89-1

1-(2,5-diMethoxyphenyl)-2-(3-Methoxyphenyl)ethanone

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Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260517 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM927040
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1097016-89-1 / 1-(2,5-dimethoxyphenyl)-2-(3-methoxyphenyl)ethanone

1-(2,5-dimethoxyphenyl)-2-(3-methoxyphenyl)ethanone | SCHEMBL14856225 | SCHEMBL31390332

Standard CAS: 1097016-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097016-89-1
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
SMILES
COC1=CC(=C(C=C1)OC)C(=O)CC2=CC(=CC=C2)OC
InChI
InChI=1S/C17H18O4/c1-19-13-6-4-5-12(9-13)10-16(18)15-11-14(20-2)7-8-17(15)21-3/h4-9,11H,10H2,1-3H3
InChIKey
RIKPUNNOVJJIIU-UHFFFAOYSA-N
Synonyms
1-(2,5-dimethoxyphenyl)-2-(3-methoxyphenyl)ethanone SCHEMBL14856225 SCHEMBL31390332 RIKPUNNOVJJIIU-UHFFFAOYSA-N MFCD13660626

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
80.57
TPSA
44.76

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
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)
-2.24

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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