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CAS 2442-62-8 1-(hydroxymethyl)ethane-1,2-diyl bis[(9Z,12Z)-octadeca-9,12-dienoate] molecular structure lightbox
CAS RN: 2442-62-8

1-(hydroxymethyl)ethane-1,2-diyl bis[(9Z,12Z)-octadeca-9,12-dienoate]

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Batchno.20260308 100mg Out of stock Inquiry
  • Product code: starshine_CAS2442-62-8
  • Purity/Analytical Methods: >99.0%
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2442-62-8 / (3-hydroxy-2-octadeca-9,12-dienoyloxypropyl) octadeca-9,12-dienoate

Standard CAS: 2442-62-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2442-62-8
Multi CAS
Yes
Molecular Formula
C39H68O5
Molecular Weight
617.000000
Exact Mass
616.506675
InChI
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3
InChIKey
MQGBAQLIFKSMEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.74
Rotatable bonds
32
H-bond acceptors
5
H-bond donors
1
Molar refractivity
186.64
TPSA
72.83

LogP / Solubility

WLOGP
11.06
MLOGP
9.78
XLogP3
13
Consensus LogP
11.28
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-12.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
1.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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