CAS RN: 181943-55-5
TRANS,TRANS-3,4,5-TRIFLUOROPHENYL 4”-ETHYLBICYCLOHEXYL-4-CARBOXYLATE
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS181943-55-5
- Purity/Analytical Methods: >99.0%
181943-55-5 / (3,4,5-trifluorophenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
Basic Information
CAS
181943-55-5
Multi CAS
No
Molecular Formula
C21H27F3O2
Molecular Weight
368.400000
Exact Mass
368.196315
SMILES
CCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C21H27F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25)26-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3
InChIKey
JRVLFALUMBSZRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
93.14
TPSA
26.3
LogP / Solubility
WLOGP
6.03
MLOGP
5.33
XLogP3
7.3
Consensus LogP
6.22
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
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)
-0.68
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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