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CAS 20127-61-1 1-Ethyl-9H-pyrido[3,4-b]indole molecular structure lightbox
CAS RN: 20127-61-1

1-Ethyl-9H-pyrido[3,4-b]indole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251030 1mg / 5mg / 25mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS20127-61-1
  • Purity/Analytical Methods: >99.0%
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20127-61-1 / 1-ethyl-9H-pyrido[3,4-b]indole

Standard CAS: 20127-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20127-61-1
Multi CAS
No
Molecular Formula
C13H12N2
Molecular Weight
196.250000
Exact Mass
196.100048
SMILES
CCC1=NC=CC2=C1NC3=CC=CC=C23
InChI
InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3
InChIKey
YTQRHYCHEIXUIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.98
TPSA
28.68

LogP / Solubility

WLOGP
3.28
MLOGP
2.88
XLogP3
4
Consensus LogP
3.39
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-1.59

Drug-likeness / Medicinal Chemistry

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

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