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CAS 94840-77-4 [1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-propyl-,3,4-difluorophenyl ester, [trans,trans] molecular structure lightbox
CAS RN: 94840-77-4

[1,1′-Bicyclohexyl]-4-carboxylic acid, 4′-propyl-,3,4-difluorophenyl ester, [trans,trans]

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  • Product code: starshine_CAS94840-77-4
  • Purity/Analytical Methods: >99.0%
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94840-77-4 / (3,4-difluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

Standard CAS: 94840-77-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94840-77-4
Multi CAS
Yes
Molecular Formula
C22F2H30O2
Molecular Weight
364.500000
Exact Mass
364.221387
InChI
InChI=1S/C22H30F2O2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)22(25)26-19-12-13-20(23)21(24)14-19/h12-18H,2-11H2,1H3
InChIKey
SJQNBUFTRYMKET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
97.8
TPSA
26.3

LogP / Solubility

WLOGP
6.28
MLOGP
5.55
XLogP3
7.7
Consensus LogP
6.51
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.48

Drug-likeness / Medicinal Chemistry

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

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