CAS RN: 103360-61-8
(3-Amino-adamantan-1-yl)-aceticacid
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS103360-61-8
- Purity/Analytical Methods: >99.0%
103360-61-8 / 2-(3-amino-1-adamantyl)acetic acid
AKOS032957082 | C14048
Basic Information
CAS
103360-61-8
Multi CAS
Yes
Molecular Formula
C12H19NO2
Molecular Weight
209.280000
Exact Mass
209.141579
SMILES
C1C2CC3(CC1CC(C2)(C3)N)CC(=O)O
InChI
InChI=1S/C12H19NO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7,13H2,(H,14,15)
InChIKey
YNPWECOFXFMAHU-UHFFFAOYSA-N
Synonyms
AKOS032957082
C14048
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.29
TPSA
63.32
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
-0.3
Consensus LogP
1
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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