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CAS 446043-85-2 DFH-4T molecular structure lightbox
CAS RN: 446043-85-2

DFH-4T

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260209 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS446043-85-2
  • Purity/Analytical Methods: >99.0%
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446043-85-2 / 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-[5-[5-[5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene

Standard CAS: 446043-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
446043-85-2
Multi CAS
No
Molecular Formula
C28F26H8S4
Molecular Weight
966.600000
Exact Mass
965.909367
InChI
InChI=1S/C28H8F26S4/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)15-7-5-13(57-15)11-3-1-9(55-11)10-2-4-12(56-10)14-6-8-16(58-14)18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-8H
InChIKey
UBMTYFFPSPVBSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
20
Fraction Csp3
0.43
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
153.73
TPSA
113.0000

LogP / Solubility

WLOGP
15.32
MLOGP
13.58
XLogP3
14.3
Consensus LogP
14.4
Log S (ESOL)
-14.88
Class (ESOL)
Insoluble
Log S (Ali)
-18.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.22
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)
2.26

Drug-likeness / Medicinal Chemistry

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

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