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CAS 1373156-28-5 5-Isoxazolecarboxylic acid, 3-[4-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methoxyphenyl)ethyl]phenyl]- molecular structure lightbox
CAS RN: 1373156-28-5

5-Isoxazolecarboxylic acid, 3-[4-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methoxyphenyl)ethyl]phenyl]-

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2 package records0 with current stock1 grade group
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Batchno.20250125 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1373156-28-5
  • Purity/Analytical Methods: >99.0%
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1373156-28-5 / 3-[4-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methoxyphenyl)ethyl]phenyl]-1,2-oxazole-5-carboxylic acid

Standard CAS: 1373156-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373156-28-5
Multi CAS
No
Molecular Formula
C27H20ClN3O5
Molecular Weight
501.900000
Exact Mass
501.109148
SMILES
COC1=CC=C(C=C1)C(CC2=CC=C(C=C2)C3=NOC(=C3)C(=O)O)C4=NC(=NO4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H20ClN3O5/c1-34-21-12-8-17(9-13-21)22(26-29-25(31-36-26)19-6-10-20(28)11-7-19)14-16-2-4-18(5-3-16)23-15-24(27(32)33)35-30-23/h2-13,15,22H,14H2,1H3,(H,32,33)
InChIKey
MZRTXTPBAYMJCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
28
Fraction Csp3
0.11
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
132.18
TPSA
111.48

LogP / Solubility

WLOGP
6.13
MLOGP
5.43
XLogP3
6.1
Consensus LogP
5.89
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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