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CAS 49546-23-8 Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-diamino- (9CI) molecular structure lightbox
CAS RN: 49546-23-8

Anthra[2,1,9-def:6,5,10-d’e’f’]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-diamino- (9CI)

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 100mg In stock Shanghai Inquiry
Batchno.20260103 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20260129 1g In stock Shanghai Inquiry
Batchno.20250811 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS49546-23-8
  • Purity/Analytical Methods: >99.0%
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49546-23-8 / 7,18-diamino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Standard CAS: 49546-23-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
49546-23-8
Multi CAS
No
Molecular Formula
C24H12N4O4
Molecular Weight
420.400000
Exact Mass
420.085855
InChI
InChI=1S/C24H12N4O4/c25-27-21(29)13-5-1-9-10-2-6-15-20-16(24(32)28(26)23(15)31)8-4-12(18(10)20)11-3-7-14(22(27)30)19(13)17(9)11/h1-8H,25-26H2
InChIKey
UGFQOCLLYFRTNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
20
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.03
TPSA
126.8

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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