CAS RN: 525-41-7
harmalan
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260508 | 10mg / 20mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS525-41-7
- Purity/Analytical Methods: >99.0%
525-41-7 / 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole
Basic Information
CAS
525-41-7
Multi CAS
Yes
Molecular Formula
C12H12N2
Molecular Weight
184.240000
Exact Mass
184.100048
InChI
InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3
InChIKey
CWOYLIJQLSNRRN-UHFFFAOYSA-N
Physical Properties
Melting Point
183 - 185 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.08
TPSA
28.15
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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