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CAS 1643112-48-4 H4ftebpe molecular structure lightbox
CAS RN: 1643112-48-4

H4ftebpe

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1643112-48-4
  • Purity/Analytical Methods: >99.0%
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1643112-48-4 / 2-fluoro-4-[4-[1,2,2-tris[4-(4-carboxy-3-fluorophenyl)phenyl]ethenyl]phenyl]benzoic acid

Standard CAS: 1643112-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1643112-48-4
Multi CAS
No
Molecular Formula
C54H32F4O8
Molecular Weight
884.800000
Exact Mass
884.203331
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2)C(=O)O)F)C(=C(C3=CC=C(C=C3)C4=CC(=C(C=C4)C(=O)O)F)C5=CC=C(C=C5)C6=CC(=C(C=C6)C(=O)O)F)C7=CC=C(C=C7)C8=CC(=C(C=C8)C(=O)O)F
InChI
InChI=1S/C54H32F4O8/c55-45-25-37(17-21-41(45)51(59)60)29-1-9-33(10-2-29)49(34-11-3-30(4-12-34)38-18-22-42(52(61)62)46(56)26-38)50(35-13-5-31(6-14-35)39-19-23-43(53(63)64)47(57)27-39)36-15-7-32(8-16-36)40-20-24-44(54(65)66)48(58)28-40/h1-28H,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKey
IHKRESYCCWBHNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
48
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
240.2
TPSA
149.2

LogP / Solubility

WLOGP
12.71
MLOGP
11.27
XLogP3
13
Consensus LogP
12.33
Log S (ESOL)
-13.08
Class (ESOL)
Insoluble
Log S (Ali)
-15.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.91

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
6.5

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