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CAS 1533426-72-0 SCR7 molecular structure lightbox
CAS RN: 1533426-72-0

SCR7

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251226 250mg Out of stock Inquiry
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Batchno.20250105 10mg In stock Shanghai Inquiry
Batchno.20250630 5mg In stock Hebei Inquiry
  • Product code: starshine_CAS1533426-72-0
  • Purity/Analytical Methods: >99.0%
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1533426-72-0 / 5-(benzylideneamino)-6-[(E)-benzylideneamino]-2-sulfanylidene-1H-pyrimidin-4-one

Standard CAS: 1533426-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1533426-72-0
Multi CAS
No
Molecular Formula
C18H14N4OS
Molecular Weight
334.400000
Exact Mass
334.088832
SMILES
C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)/N=C/C3=CC=CC=C3
InChI
InChI=1S/C18H14N4OS/c23-17-15(19-11-13-7-3-1-4-8-13)16(21-18(24)22-17)20-12-14-9-5-2-6-10-14/h1-12H,(H2,21,22,23,24)/b19-11?,20-12+
InChIKey
NEEVCWPRIZJJRJ-LWRDCAMISA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
99.64
TPSA
73.37

LogP / Solubility

WLOGP
3.93
MLOGP
3.48
XLogP3
2.6
Consensus LogP
3.34
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

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
2.5

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