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CAS 29552-41-8 Parthenolide, Analytical reference molecular structure lightbox
CAS RN: 29552-41-8

Parthenolide, Analytical reference

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250710 100mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20250203 1g In stock Shanghai, Shandong Inquiry
Batchno.20250101 250mg In stock Shanghai, Shandong, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250803 20mg In stock Shanghai, Shandong Inquiry
  • Product code: LINP889656
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29552-41-8 / (7Z)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

Standard CAS: 29552-41-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29552-41-8
Multi CAS
Yes
Molecular Formula
C15H20O3
Molecular Weight
248.320000
Exact Mass
248.141245
InChI
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-
InChIKey
KTEXNACQROZXEV-UITAMQMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.67
H-bond acceptors
3
Molar refractivity
68.01
TPSA
38.83

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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