CAS RN: 924894-97-3
2-AG-D8
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS924894-97-3
- Purity/Analytical Methods: >99.0%
924894-97-3 / 1,3-dihydroxypropan-2-yl icosa-5,8,11,14-tetraenoate
Basic Information
CAS
924894-97-3
Multi CAS
Yes
Molecular Formula
C23H38O4
Molecular Weight
378.500000
Exact Mass
378.277010
InChI
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKey
RCRCTBLIHCHWDZ-DOFZRALJSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.61
Rotatable bonds
17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
112.46
TPSA
66.76
LogP / Solubility
WLOGP
5.03
MLOGP
4.45
XLogP3
5.3
Consensus LogP
4.93
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.33
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)
-1.46
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
2.5
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