CAS RN: 56882-00-9
turbinaric acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS56882-00-9
- Purity/Analytical Methods: >99.0%
56882-00-9 / 4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
Basic Information
CAS
56882-00-9
Multi CAS
Yes
Molecular Formula
C27H44O2
Molecular Weight
400.600000
Exact Mass
400.334131
InChI
InChI=1S/C27H44O2/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(28)29/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3,(H,28,29)/b23-13+,24-14+,25-18+,26-19+
InChIKey
BJHPHCBHTOHNEI-KDSGDVRDSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.59
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
128.26
TPSA
37.3
LogP / Solubility
WLOGP
8.72
MLOGP
7.7
XLogP3
9.1
Consensus LogP
8.51
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.3
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)
1.03
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
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