CAS RN: 2190-30-9
1,2-Di(cis-9-octadecenoyl)-3-hexadecanoyl-rac-glycerol
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- Product code: starshine_CAS2190-30-9
- Purity/Analytical Methods: >99.0%
2190-30-9 / [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Basic Information
CAS
2190-30-9
Multi CAS
No
Molecular Formula
C55H102O6
Molecular Weight
859.400000
Exact Mass
858.767641
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
InChIKey
JFISYPWOVQNHLS-LBXGSASVSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Fraction Csp3
0.87
Rotatable bonds
49
H-bond acceptors
6
Molar refractivity
261.01
TPSA
78.9
LogP / Solubility
WLOGP
17.54
MLOGP
15.52
XLogP3
22.2
Consensus LogP
18.42
Log S (ESOL)
-12.99
Class (ESOL)
Insoluble
Log S (Ali)
-19.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.69
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)
4.49
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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- Product Code: starshine_CAS21905-73-7
- Purity/Analytical method: >99.0%
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