CAS RN: 477700-49-5
1H-Isoindol-4-amine,octahydro-(9CI)
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS477700-49-5
- Purity/Analytical Methods: >99.0%
477700-49-5 / 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
Basic Information
CAS
477700-49-5
Multi CAS
No
Molecular Formula
C8H16N2
Molecular Weight
140.230000
Exact Mass
140.131349
InChI
InChI=1S/C8H16N2/c9-8-3-1-2-6-4-10-5-7(6)8/h6-8,10H,1-5,9H2
InChIKey
DYNQSAMONKDGMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.68
TPSA
38.05
LogP / Solubility
WLOGP
0.33
MLOGP
0.29
XLogP3
0.1
Consensus LogP
0.24
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very 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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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