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CAS 112344-52-2 flobufen molecular structure lightbox
CAS RN: 112344-52-2

flobufen

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250627 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS112344-52-2
  • Purity/Analytical Methods: >99.0%
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112344-52-2 / 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid

Flobufen | VUFB-16066 | 0LNC8EZT75

Standard CAS: 112344-52-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112344-52-2
Multi CAS
Yes
Molecular Formula
C17H14F2O3
Molecular Weight
304.290000
Exact Mass
304.091101
SMILES
CC(CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)O
InChI
InChI=1S/C17H14F2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-7,9-10H,8H2,1H3,(H,21,22)
InChIKey
FIKVYIRIUOFLLR-UHFFFAOYSA-N
Synonyms
Flobufen VUFB-16066 0LNC8EZT75 VUFB 16066 DTXSID70874896

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.54
TPSA
54.37

LogP / Solubility

WLOGP
3.93
MLOGP
3.47
XLogP3
3.6
Consensus LogP
3.67
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

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)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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