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CAS 122852-75-9 2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one molecular structure lightbox
CAS RN: 122852-75-9

2,3,4,5-Tetrahydro-5-methyl-1H-pyrido[4,3-b]indol-1-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS122852-75-9
  • Purity/Analytical Methods: >99.0%
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122852-75-9 / 5-methyl-3,4-dihydro-2H-pyrido[4,3-b]indol-1-one

Standard CAS: 122852-75-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122852-75-9
Multi CAS
No
Molecular Formula
C12H12N2O
Molecular Weight
200.240000
Exact Mass
200.094963
SMILES
CN1C2=C(C3=CC=CC=C31)C(=O)NCC2
InChI
InChI=1S/C12H12N2O/c1-14-9-5-3-2-4-8(9)11-10(14)6-7-13-12(11)15/h2-5H,6-7H2,1H3,(H,13,15)
InChIKey
GLHMAFAXJJECMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.96
TPSA
34.03

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.3
Consensus LogP
1.35
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

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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