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CAS 82652-20-8 3-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-1-propanone molecular structure lightbox
CAS RN: 82652-20-8

3-(4,8-Dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)-1-propanone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260528 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS82652-20-8
  • Purity/Analytical Methods: >99.0%
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82652-20-8 / 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one

Standard CAS: 82652-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82652-20-8
Multi CAS
No
Molecular Formula
C27H22N4O3
Molecular Weight
450.500000
Exact Mass
450.169191
InChI
InChI=1S/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3
InChIKey
MSRXRROCBIUJCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
26
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
132.95
TPSA
92.89

LogP / Solubility

WLOGP
5.58
MLOGP
4.94
XLogP3
4.6
Consensus LogP
5.04
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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