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CAS 301-01-9 cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester molecular structure lightbox
CAS RN: 301-01-9

cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester

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5 package records4 with current stock3 grade groups
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Batchno.20260529 100mg In stock Inquiry
Batchno.20250408 25mg Out of stock Inquiry
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Batchno.20251112 25mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20250526 100mg In stock Inquiry
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  • Product code: LIND806637
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301-01-9 / methyl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

Standard CAS: 301-01-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
301-01-9
Multi CAS
Yes
Molecular Formula
C23H34O2
Molecular Weight
342.500000
Exact Mass
342.255880
InChI
InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+,20-19+
InChIKey
VCDLWFYODNTQOT-DMGWNJAXSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.43
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
109.47
TPSA
26.3

LogP / Solubility

WLOGP
6.64
MLOGP
5.86
XLogP3
6.5
Consensus LogP
6.33
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
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
No
Log Kp (skin permeation)
-0.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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