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CAS 3716-66-3 2-(1-ADAMANTYLAMINO)-1-ETHANOL molecular structure lightbox
CAS RN: 3716-66-3

2-(1-ADAMANTYLAMINO)-1-ETHANOL

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  • Product code: starshine_CAS3716-66-3
  • Purity/Analytical Methods: >99.0%
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3716-66-3 / 2-(1-adamantylamino)ethanol

Standard CAS: 3716-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3716-66-3
Multi CAS
No
Molecular Formula
C12H21NO
Molecular Weight
195.300000
Exact Mass
195.162314
InChI
InChI=1S/C12H21NO/c14-2-1-13-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13-14H,1-8H2
InChIKey
CYDWIRQXNVCQBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.99
TPSA
32.26

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.8
Consensus LogP
1.56
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.82

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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