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CAS 86776-54-7 4-Cyano-3-fluorophenyl 4-heptylbenzoate molecular structure lightbox
CAS RN: 86776-54-7

4-Cyano-3-fluorophenyl 4-heptylbenzoate

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  • Product code: LINC891093
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86776-54-7 / (4-cyano-3-fluorophenyl) 4-heptylbenzoate

Standard CAS: 86776-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86776-54-7
Multi CAS
No
Molecular Formula
C21FH22NO2
Molecular Weight
339.400000
Exact Mass
339.163457
InChI
InChI=1S/C21H22FNO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)21(24)25-19-13-12-18(15-23)20(22)14-19/h8-14H,2-7H2,1H3
InChIKey
BJTUQNRKEMWBHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
94.98
TPSA
50.09

LogP / Solubility

WLOGP
5.43
MLOGP
4.79
XLogP3
6.7
Consensus LogP
5.64
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
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
No
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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