CAS RN: 7138-40-1
Heptacosanoic Acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTH0971
- Purity/Analytical Methods: >98.0%(T)
7138-40-1 / heptacosanoic acid
Basic Information
CAS
7138-40-1
Multi CAS
No
Molecular Formula
C27H54O2
Molecular Weight
410.700000
Exact Mass
410.412381
InChI
InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
InChIKey
VXZBFBRLRNDJCS-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.96
Rotatable bonds
25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
128.73
TPSA
37.3
LogP / Solubility
WLOGP
9.84
MLOGP
8.69
XLogP3
12.3
Consensus LogP
10.28
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-10.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.5
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)
1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
