CAS RN: 7159-86-6
3α,6β-Ditigloyloxytropan-7β-ol
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- Product code: starshine_CAS7159-86-6
- Purity/Analytical Methods: >99.0%
7159-86-6 / [6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Basic Information
CAS
7159-86-6
Multi CAS
Yes
Molecular Formula
C18H27NO5
Molecular Weight
337.400000
Exact Mass
337.188923
InChI
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+
InChIKey
FRQMNJFBOJQRAQ-JMQWPVDRSA-N
Physical Properties
Melting Point
215 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
89.2
TPSA
76.07
LogP / Solubility
WLOGP
1.58
MLOGP
1.41
XLogP3
2.3
Consensus LogP
1.76
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7
![CAS 7167-14-8 Bicyclo[2.2.2]octane-2-sulfonamide (7CI,8CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/7167-14-8.gif)
