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CAS 144510-96-3 Pixantrone molecular structure lightbox
CAS RN: 144510-96-3

Pixantrone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260210 10mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS144510-96-3
  • Purity/Analytical Methods: >99.0%
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144510-96-3 / 6,9-bis(2-aminoethylamino)benzo[g]isoquinoline-5,10-dione

Standard CAS: 144510-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144510-96-3
Multi CAS
No
Molecular Formula
C17H19N5O2
Molecular Weight
325.400000
Exact Mass
325.153875
SMILES
C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN
InChI
InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
InChIKey
PEZPMAYDXJQYRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
92.63
TPSA
123.13

LogP / Solubility

WLOGP
0.6
MLOGP
0.54
XLogP3
1
Consensus LogP
0.71
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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