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CAS 20335-61-9 5-Isoquinolinamine, 1-methyl- molecular structure lightbox
CAS RN: 20335-61-9

5-Isoquinolinamine, 1-methyl-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250316 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS20335-61-9
  • Purity/Analytical Methods: >99.0%
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20335-61-9 / 1-methylisoquinolin-5-amine

Standard CAS: 20335-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20335-61-9
Multi CAS
No
Molecular Formula
C10H10N2
Molecular Weight
158.200000
Exact Mass
158.084398
SMILES
CC1=NC=CC2=C1C=CC=C2N
InChI
InChI=1S/C10H10N2/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-6H,11H2,1H3
InChIKey
KBDMNBWTHOKXQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.89
TPSA
38.91

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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