CAS RN: 59807-55-5
2-(2-adamantyl)ethanamine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS59807-55-5
- Purity/Analytical Methods: >99.0%
59807-55-5 / 2-(2-adamantyl)ethanamine
Basic Information
CAS
59807-55-5
Multi CAS
Yes
Molecular Formula
C12H21N
Molecular Weight
179.300000
Exact Mass
179.167400
InChI
InChI=1S/C12H21N.ClH/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8;/h8-12H,1-7,13H2;1H
InChIKey
ZWTHERUIYKYPCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.21
TPSA
26.02
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
3
Consensus LogP
2.51
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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