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CAS 152575-66-1 BMY 45778 molecular structure lightbox
CAS RN: 152575-66-1

BMY 45778

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260515 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS152575-66-1
  • Purity/Analytical Methods: >99.0%
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152575-66-1 / 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1,3-oxazol-5-yl]phenoxy]acetic acid

Standard CAS: 152575-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152575-66-1
Multi CAS
No
Molecular Formula
C26H18N2O5
Molecular Weight
438.400000
Exact Mass
438.121572
SMILES
C1=CC=C(C=C1)C2=C(OC(=N2)C3=C(OC=N3)C4=CC(=CC=C4)OCC(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)
InChIKey
DSRSEEYZGWTODH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
28
Fraction Csp3
0.04
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
121.44
TPSA
98.59

LogP / Solubility

WLOGP
5.79
MLOGP
5.13
XLogP3
5
Consensus LogP
5.31
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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