![CAS 62472-38-2 Tricyclo[3.3.1.1(3,7)]decane-1,3-dicarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/62472-38-2.gif)
CAS RN: 62472-38-2
Tricyclo[3.3.1.1(3,7)]decane-1,3-dicarbonitrile
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS62472-38-2
- Purity/Analytical Methods: >99.0%
62472-38-2 / adamantane-1,3-dicarbonitrile
Basic Information
CAS
62472-38-2
Multi CAS
No
Molecular Formula
C12H14N2
Molecular Weight
186.250000
Exact Mass
186.115698
InChI
InChI=1S/C12H14N2/c13-7-11-2-9-1-10(4-11)5-12(3-9,6-11)8-14/h9-10H,1-6H2
InChIKey
IKQLLMXNIOWBHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.83
H-bond acceptors
2
Molar refractivity
50.77
TPSA
47.58
LogP / Solubility
WLOGP
2.62
MLOGP
2.3
XLogP3
1.5
Consensus LogP
2.14
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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
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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