CAS RN: 58688-54-3
5,6-DEHYDROARACHIDONIC ACID
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS58688-54-3
- Purity/Analytical Methods: >99.0%
58688-54-3 / icosa-8,11,14-trien-5-ynoic acid
Basic Information
CAS
58688-54-3
Multi CAS
Yes
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
InChI
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
InChIKey
GIOQWSLKUVKKAO-QNEBEIHSSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.55
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
94.68
TPSA
37.3
LogP / Solubility
WLOGP
5.66
MLOGP
5
XLogP3
6
Consensus LogP
5.55
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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)
-0.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS58698-37-6
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