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CAS 161180-11-6 UMBELLIFERYL ARACHIDONATE molecular structure lightbox
CAS RN: 161180-11-6

UMBELLIFERYL ARACHIDONATE

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8 package records2 with current stock2 grade groups
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Batchno.20260602 100mg Out of stock Inquiry
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  • Product code: starshine_CAS161180-11-6
  • Purity/Analytical Methods: >99.0%
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161180-11-6 / (2-oxochromen-7-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Standard CAS: 161180-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161180-11-6
Multi CAS
No
Molecular Formula
C29H36O4
Molecular Weight
448.600000
Exact Mass
448.261360
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C29H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(30)32-26-22-20-25-21-23-29(31)33-27(25)24-26/h6-7,9-10,12-13,15-16,20-24H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKey
SFTGFGOBCQCZDY-DOFZRALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
136.52
TPSA
56.51

LogP / Solubility

WLOGP
7.84
MLOGP
6.93
XLogP3
8.2
Consensus LogP
7.66
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.11

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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