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CAS 1251503-35-1 8-[2-(2-Pyridyl)phenyl]-5H-pyrido[3,2-b]indole molecular structure lightbox
CAS RN: 1251503-35-1

8-[2-(2-Pyridyl)phenyl]-5H-pyrido[3,2-b]indole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250525 100mg Out of stock Inquiry
  • Product code: ICTP2307
  • Purity/Analytical Methods: >98.0%(GC)
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1251503-35-1 / 8-(2-pyridin-2-ylphenyl)-5H-pyrido[3,2-b]indole

Standard CAS: 1251503-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251503-35-1
Multi CAS
No
Molecular Formula
C22H15N3
Molecular Weight
321.400000
Exact Mass
321.126597
SMILES
C1=CC=C(C(=C1)C2=CC3=C(C=C2)NC4=C3N=CC=C4)C5=CC=CC=N5
InChI
InChI=1S/C22H15N3/c1-2-7-17(19-8-3-4-12-23-19)16(6-1)15-10-11-20-18(14-15)22-21(25-20)9-5-13-24-22/h1-14,25H
InChIKey
ROQWGQBJRGUPAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
102.27
TPSA
41.57

LogP / Solubility

WLOGP
5.45
MLOGP
4.81
XLogP3
4.6
Consensus LogP
4.95
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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