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CAS 5407-91-0 1,4-DIPHENYL-1-BUTANONE molecular structure lightbox
CAS RN: 5407-91-0

1,4-DIPHENYL-1-BUTANONE

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5 package records3 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250428 1g Out of stock Inquiry
Batchno.20251117 250mg In stock Inquiry
Batchno.20250926 5g Out of stock Inquiry
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Batchno.20260125 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250806 100mg / 250mg / 1g / 5g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS5407-91-0
  • Purity/Analytical Methods: >99.0%
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5407-91-0 / 1,4-diphenylbutan-1-one

Standard CAS: 5407-91-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5407-91-0
Multi CAS
Yes
Molecular Formula
C16H16O
Molecular Weight
224.300000
Exact Mass
224.120115
InChI
InChI=1S/C16H16O/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2
InChIKey
GBUMEGLMTNAXOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
70.15
TPSA
17.07

LogP / Solubility

WLOGP
3.89
MLOGP
3.43
XLogP3
4.1
Consensus LogP
3.81
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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