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CAS 1502-46-1 1,3,3a1,4,6,7,9-heptaazaphenalene-2,5,8-triol molecular structure lightbox
CAS RN: 1502-46-1

1,3,3a1,4,6,7,9-heptaazaphenalene-2,5,8-triol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250809 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINA914019
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1502-46-1 / 2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,4,8-triene-3,7,11-trione

Standard CAS: 1502-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1502-46-1
Multi CAS
No
Molecular Formula
C6H3N7O3
Molecular Weight
221.130000
Exact Mass
221.029737
SMILES
C1(=O)NC2=NC(=O)NC3=NC(=O)N=C(N23)N1
InChI
InChI=1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)
InChIKey
PBKYCCOBOHDCIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
50.31
TPSA
134.14

LogP / Solubility

WLOGP
-1.87
MLOGP
-1.64
XLogP3
-1.5
Consensus LogP
-1.67
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.02
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.45
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.4

Drug-likeness / Medicinal Chemistry

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

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