CAS RN: 50417-14-6
ADAMANTANE-1-CARBOXAMIDINE HYDROCHLORIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS50417-14-6
- Purity/Analytical Methods: >99.0%
50417-14-6 / adamantane-1-carboximidamide;hydrochloride
Basic Information
CAS
50417-14-6
Multi CAS
No
Molecular Formula
C11H19CLN2
Molecular Weight
214.730000
Exact Mass
214.123676
InChI
InChI=1S/C11H18N2.ClH/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h7-9H,1-6H2,(H3,12,13);1H
InChIKey
OJNFQKIOKKMCIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
59.77
TPSA
49.87
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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