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CAS 252979-56-9 Banoxantrone (dihydrochloride) molecular structure lightbox
CAS RN: 252979-56-9

Banoxantrone (dihydrochloride)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250513 5mg / 10mg / 25mg / 100mg Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS252979-56-9
  • Purity/Analytical Methods: >99.0%
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252979-56-9 / [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

Standard CAS: 252979-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252979-56-9
Multi CAS
No
Molecular Formula
C21H36N7O16P3S
Molecular Weight
767.500000
Exact Mass
767.115210
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C22H28N4O6.2ClH/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30;;/h5-8,23-24,27-28H,9-12H2,1-4H3;2*1H
InChIKey
SBWCPHUXRZRTDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
18
H-bond acceptors
18
H-bond donors
10
Molar refractivity
163.49
TPSA
346.56

LogP / Solubility

WLOGP
-1.67
MLOGP
-1.4
XLogP3
-5.8
Consensus LogP
-2.96
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.58

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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