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CAS 122008-82-6 Butyl 2-(4-(4-cyano-2-fluorophenoxy)phenoxy)propanoate molecular structure lightbox
CAS RN: 122008-82-6

Butyl 2-(4-(4-cyano-2-fluorophenoxy)phenoxy)propanoate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250806 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB905149
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122008-82-6 / butyl 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate

Standard CAS: 122008-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122008-82-6
Multi CAS
No
Molecular Formula
C20H20FNO4
Molecular Weight
357.400000
Exact Mass
357.137636
SMILES
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3
InChIKey
TYIYMOAHACZAMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
93.59
TPSA
68.55

LogP / Solubility

WLOGP
4.6
MLOGP
4.07
XLogP3
4.8
Consensus LogP
4.49
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

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
3

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