CAS RN: 639860-72-3
6-(AMINOMETHYL)ISOQUINOLIN-1-AMINE 2HCL
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS639860-72-3
- Purity/Analytical Methods: >99.0%
639860-72-3 / 6-(aminomethyl)isoquinolin-1-amine;dihydrochloride
Basic Information
CAS
639860-72-3
Multi CAS
No
Molecular Formula
C10H13CL2N3
Molecular Weight
246.130000
Exact Mass
245.048653
InChI
InChI=1S/C10H11N3.2ClH/c11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;;/h1-5H,6,11H2,(H2,12,13);2*1H
InChIKey
LAXWAYHNIVBBPC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.54
TPSA
64.93
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2.12
Consensus LogP
2.04
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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