CAS RN: 26536-13-0
1,2,3-TRINONADECANOYLGLYCEROL
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS26536-13-0
- Purity/Analytical Methods: >99.0%
26536-13-0 / 20,21-dihydroxy-20-(hydroxymethyl)-21-nonadecanoyltetracontane-19,22-dione
Basic Information
CAS
26536-13-0
Multi CAS
No
Molecular Formula
C60H116O6
Molecular Weight
933.600000
Exact Mass
932.877191
SMILES
CCCCCCCCCCCCCCCCCCC(=O)C(CO)(C(C(=O)CCCCCCCCCCCCCCCCCC)(C(=O)CCCCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChIKey
IZTDYXKTXNJHMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Fraction Csp3
0.95
Rotatable bonds
56
H-bond acceptors
6
H-bond donors
3
Molar refractivity
284.5
TPSA
111.9
LogP / Solubility
WLOGP
18.1
MLOGP
16.02
XLogP3
24.2
Consensus LogP
19.44
Log S (ESOL)
-13.34
Class (ESOL)
Insoluble
Log S (Ali)
-20.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-27.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.44
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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