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CAS 301693-50-5 4-(3-fluorophenyl)-2,2-dimethyl-5-(4-(methylthio)phenyl)furan-3(2H)-one molecular structure lightbox
CAS RN: 301693-50-5

4-(3-fluorophenyl)-2,2-dimethyl-5-(4-(methylthio)phenyl)furan-3(2H)-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250628 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS301693-50-5
  • Purity/Analytical Methods: >99.0%
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301693-50-5 / 4-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one

Standard CAS: 301693-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
301693-50-5
Multi CAS
No
Molecular Formula
C19FH17O2S
Molecular Weight
328.400000
Exact Mass
328.093329
InChI
InChI=1S/C19H17FO2S/c1-19(2)18(21)16(13-5-4-6-14(20)11-13)17(22-19)12-7-9-15(23-3)10-8-12/h4-11H,1-3H3
InChIKey
OTXGJFNQTZTDPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
91.61
TPSA
26.3

LogP / Solubility

WLOGP
4.79
MLOGP
4.23
XLogP3
4.5
Consensus LogP
4.51
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

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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