CAS RN: 624-03-3
ethane-1,2-diyl palmitate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS624-03-3
- Purity/Analytical Methods: >99.0%
624-03-3 / 2-hexadecanoyloxyethyl hexadecanoate
Basic Information
CAS
624-03-3
Multi CAS
Yes
Molecular Formula
C34H66O4
Molecular Weight
538.900000
Exact Mass
538.496111
InChI
InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(35)37-31-32-38-34(36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKey
IKVCSHRLYCDSFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.94
Rotatable bonds
31
H-bond acceptors
4
Molar refractivity
162.54
TPSA
52.6
LogP / Solubility
WLOGP
11.04
MLOGP
9.75
XLogP3
14.7
Consensus LogP
11.83
Log S (ESOL)
-8.09
Class (ESOL)
Insoluble
Log S (Ali)
-11.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.04
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)
1.83
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
