CAS RN: 2465-32-9
1,3-DIOLEIN
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2465-32-9
- Purity/Analytical Methods: >99.0%
2465-32-9 / (2-hydroxy-3-octadec-9-enoyloxypropyl) octadec-9-enoate
Basic Information
CAS
2465-32-9
Multi CAS
No
Molecular Formula
C39H72O5
Molecular Weight
621.000000
Exact Mass
620.537975
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
InChI
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKey
DRAWQKGUORNASA-CLFAGFIQSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
0.85
Rotatable bonds
34
H-bond acceptors
5
H-bond donors
1
Molar refractivity
186.83
TPSA
72.83
LogP / Solubility
WLOGP
11.51
MLOGP
10.18
XLogP3
14.3
Consensus LogP
12
Log S (ESOL)
-8.7
Class (ESOL)
Insoluble
Log S (Ali)
-12.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.33
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)
1.66
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
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- Product Code: starshine_CAS2466-42-4
- Purity/Analytical method: >99.0%
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