![CAS 5055-01-6 8-bromo-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5055-01-6.gif)
CAS RN: 5055-01-6
8-bromo-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250412 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS5055-01-6
- Purity/Analytical Methods: >99.0%
5055-01-6 / 8-bromo-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
Basic Information
CAS
5055-01-6
Multi CAS
Yes
Molecular Formula
BC12H13Rn2
Molecular Weight
265.150000
Exact Mass
264.026210
InChI
InChI=1S/C12H13BrN2/c1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3
InChIKey
HFILMDDJKHXWEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.04
TPSA
19.03
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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