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CAS 2277-28-3 1-MONOLINOLEIN molecular structure lightbox
CAS RN: 2277-28-3

1-MONOLINOLEIN

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260513 25mg / 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250510 100mg Out of stock Inquiry
  • Product code: starshine_CAS2277-28-3
  • Purity/Analytical Methods: >99.0%
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2277-28-3 / 2,3-dihydroxypropyl octadeca-9,12-dienoate

Standard CAS: 2277-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2277-28-3
Multi CAS
No
Molecular Formula
C21H38O4
Molecular Weight
354.500000
Exact Mass
354.277010
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O
InChI
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKey
WECGLUPZRHILCT-HZJYTTRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.76
Rotatable bonds
17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
103.41
TPSA
66.76

LogP / Solubility

WLOGP
4.7
MLOGP
4.15
XLogP3
5.8
Consensus LogP
4.88
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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