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CAS 145804-13-3 TRANS,TRANS- 4-CYANO-3,5-DIFLUORO-PHENYL 4”-PROPYLBICYCLOHEXYL-4-CARBOXYLATE molecular structure lightbox
CAS RN: 145804-13-3

TRANS,TRANS- 4-CYANO-3,5-DIFLUORO-PHENYL 4”-PROPYLBICYCLOHEXYL-4-CARBOXYLATE

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  • Product code: starshine_CAS145804-13-3
  • Purity/Analytical Methods: >99.0%
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145804-13-3 / (4-cyano-3,5-difluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

Standard CAS: 145804-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145804-13-3
Multi CAS
No
Molecular Formula
C23H29F2NO2
Molecular Weight
389.500000
Exact Mass
389.216635
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)C#N)F
InChI
InChI=1S/C23H29F2NO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27)28-19-12-21(24)20(14-26)22(25)13-19/h12-13,15-18H,2-11H2,1H3
InChIKey
BWAMUSVWLHSDDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
102.51
TPSA
50.09

LogP / Solubility

WLOGP
6.15
MLOGP
5.44
XLogP3
7.5
Consensus LogP
6.36
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.9
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.73

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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