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CAS 29329-38-2 Isoxazole, 3-(4-Methylphenyl)-5-phenyl- molecular structure lightbox
CAS RN: 29329-38-2

Isoxazole, 3-(4-Methylphenyl)-5-phenyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250112 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS29329-38-2
  • Purity/Analytical Methods: >99.0%
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29329-38-2 / 3-(4-methylphenyl)-5-phenyl-1,2-oxazole

Standard CAS: 29329-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29329-38-2
Multi CAS
No
Molecular Formula
C16H13NO
Molecular Weight
235.280000
Exact Mass
235.099714
InChI
InChI=1S/C16H13NO/c1-12-7-9-13(10-8-12)15-11-16(18-17-15)14-5-3-2-4-6-14/h2-11H,1H3
InChIKey
AUEHGTQWNAPNBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
72.11
TPSA
26.03

LogP / Solubility

WLOGP
4.32
MLOGP
3.8
XLogP3
4.1
Consensus LogP
4.07
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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