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CAS 55845-78-8 Xenipentone molecular structure lightbox
CAS RN: 55845-78-8

Xenipentone

  • Product code: SSC-163801
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 55845-78-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

55845-78-8 / 4-(4-phenylphenyl)pent-3-en-2-one

Standard CAS: 55845-78-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55845-78-8
Multi CAS
Yes
Molecular Formula
C17H16O
Molecular Weight
236.310000
Exact Mass
236.120115
InChI
InChI=1S/C17H16O/c1-13(12-14(2)18)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+
InChIKey
AAOLGDRTKZMLIG-OUKQBFOZSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
76.21
TPSA
17.07

LogP / Solubility

WLOGP
4.35
MLOGP
3.83
XLogP3
4.3
Consensus LogP
4.16
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
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)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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