![CAS 946074-05-1 “S-2-[bis[3,5-bis(trifluoroMethyl)phenyl][(triethylsilyl)oxy]Methyl]-Pyrrolidine” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/946074-05-1.gif)
CAS RN: 946074-05-1
“S-2-[bis[3,5-bis(trifluoroMethyl)phenyl][(triethylsilyl)oxy]Methyl]-Pyrrolidine”
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- Product code: starshine_CAS946074-05-1
- Purity/Analytical Methods: >99.0%
946074-05-1 / [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-triethylsilane
Basic Information
CAS
946074-05-1
Multi CAS
Yes
Molecular Formula
C27F12H29NOSi
Molecular Weight
639.600000
Exact Mass
639.182679
InChI
InChI=1S/C27H29F12NOSi/c1-4-42(5-2,6-3)41-23(22-8-7-9-40-22,16-10-18(24(28,29)30)14-19(11-16)25(31,32)33)17-12-20(26(34,35)36)15-21(13-17)27(37,38)39/h10-15,22,40H,4-9H2,1-3H3/t22-/m0/s1
InChIKey
ZWQDXQHXJZYMSN-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
132.98
TPSA
21.26
LogP / Solubility
WLOGP
9.78
MLOGP
8.66
XLogP3
9.78
Consensus LogP
9.41
Log S (ESOL)
-9.65
Class (ESOL)
Insoluble
Log S (Ali)
-11.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.32
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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