![CAS 709031-29-8 (alphaS)-alpha-Amino-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/709031-29-8.gif)
CAS RN: 709031-29-8
(alphaS)-alpha-Amino-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS709031-29-8
- Purity/Analytical Methods: >99.0%
709031-29-8 / (2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetic acid
Basic Information
CAS
709031-29-8
Multi CAS
Yes
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
InChI
InChI=1S/C12H19NO3/c13-9(10(14)15)11-2-7-1-8(3-11)5-12(16,4-7)6-11/h7-9,16H,1-6,13H2,(H,14,15)/t7?,8?,9-,11?,12?/m1/s1
InChIKey
ZOFWFAZCJJJYCE-WNMKMJAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
57.68
TPSA
83.55
LogP / Solubility
WLOGP
0.73
MLOGP
0.65
XLogP3
-1.9
Consensus LogP
-0.17
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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