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CAS 914087-74-4 PGUQU 4F molecular structure lightbox
CAS RN: 914087-74-4

PGUQU 4F

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260621 1g / 5g / 25g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251123 1g In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250930 25g In stock Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20251211 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS914087-74-4
  • Purity/Analytical Methods: >99.0%
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914087-74-4 / 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

Standard CAS: 914087-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914087-74-4
Multi CAS
No
Molecular Formula
C29F8H20O
Molecular Weight
536.500000
Exact Mass
536.138641
InChI
InChI=1S/C29H20F8O/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21(22(30)11-18)19-12-23(31)27(24(32)13-19)29(36,37)38-20-14-25(33)28(35)26(34)15-20/h5-15H,2-4H2,1H3
InChIKey
QUJIDNSQCMTYNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
126.64
TPSA
9.23

LogP / Solubility

WLOGP
9.33
MLOGP
8.25
XLogP3
9.9
Consensus LogP
9.16
Log S (ESOL)
-8.98
Class (ESOL)
Insoluble
Log S (Ali)
-10.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.63

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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