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CAS 1352050-00-0 1,2-bis(4-(4-pyridyl)-phenyl)ethane-1,2-dione molecular structure lightbox
CAS RN: 1352050-00-0

1,2-bis(4-(4-pyridyl)-phenyl)ethane-1,2-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260219 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1352050-00-0
  • Purity/Analytical Methods: >99.0%
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1352050-00-0 / 1,2-bis(4-pyridin-4-ylphenyl)ethane-1,2-dione

Standard CAS: 1352050-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352050-00-0
Multi CAS
No
Molecular Formula
C24H16N2O2
Molecular Weight
364.400000
Exact Mass
364.121178
SMILES
C1=CC(=CC=C1C2=CC=NC=C2)C(=O)C(=O)C3=CC=C(C=C3)C4=CC=NC=C4
InChI
InChI=1S/C24H16N2O2/c27-23(21-5-1-17(2-6-21)19-9-13-25-14-10-19)24(28)22-7-3-18(4-8-22)20-11-15-26-16-12-20/h1-16H
InChIKey
WMGXFGWLIHZWNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
108.01
TPSA
59.92

LogP / Solubility

WLOGP
4.88
MLOGP
4.31
XLogP3
4
Consensus LogP
4.4
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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