CAS RN: 55869-99-3
ANISODAMINE
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS55869-99-3
- Purity/Analytical Methods: >99.0%
55869-99-3 / (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
Basic Information
CAS
55869-99-3
Multi CAS
Yes
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
InChI
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
InChIKey
WTQYWNWRJNXDEG-RBZJEDDUSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.35
TPSA
70
LogP / Solubility
WLOGP
0.9
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7
