CAS RN: 22413-03-2
BEHENYL STEARATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS22413-03-2
- Purity/Analytical Methods: >99.0%
22413-03-2 / docosyl octadecanoate
Basic Information
CAS
22413-03-2
Multi CAS
No
Molecular Formula
C40H80O2
Molecular Weight
593.100000
Exact Mass
592.615832
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
InChIKey
SRKUMCYSWLWLLS-UHFFFAOYSA-N
Physical Properties
Physical Description
Dry Powder; Other Solid
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.97
Rotatable bonds
37
H-bond acceptors
2
Molar refractivity
188.52
TPSA
26.3
LogP / Solubility
WLOGP
14.61
MLOGP
12.91
XLogP3
19.5
Consensus LogP
15.67
Log S (ESOL)
-10.28
Class (ESOL)
Insoluble
Log S (Ali)
-14.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.08
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)
4.04
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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