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CAS 2415867-40-0 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2415867-40-0

INDEX NAME NOT YET ASSIGNED

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260212 100mg In stock Shanghai, Wuhan Inquiry
Batchno.20260110 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS2415867-40-0
  • Purity/Analytical Methods: >99.0%
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2415867-40-0 / 4-[2-[3,5-bis[2-(4-formyl-3-hydroxyphenyl)ethynyl]phenyl]ethynyl]-2-hydroxybenzaldehyde

Standard CAS: 2415867-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2415867-40-0
Multi CAS
No
Molecular Formula
C33H18O6
Molecular Weight
510.500000
Exact Mass
510.110338
SMILES
C1=CC(=C(C=C1C#CC2=CC(=CC(=C2)C#CC3=CC(=C(C=C3)C=O)O)C#CC4=CC(=C(C=C4)C=O)O)O)C=O
InChI
InChI=1S/C33H18O6/c34-19-28-10-7-22(16-31(28)37)1-4-25-13-26(5-2-23-8-11-29(20-35)32(38)17-23)15-27(14-25)6-3-24-9-12-30(21-36)33(39)18-24/h7-21,37-39H
InChIKey
BZMWORXOSZXLKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
144.86
TPSA
111.9

LogP / Solubility

WLOGP
4.44
MLOGP
3.94
XLogP3
7
Consensus LogP
5.13
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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