CAS RN: 875446-37-0

Anacetrapib

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  • Product code: starshine_CAS875446-37-0
  • Purity/Analytical Methods: >99.0%
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875446-37-0 / (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

Standard CAS: 875446-37-0 Multi CAS: Yes

Basic Information

CAS
875446-37-0
Multi CAS
Yes
Molecular Formula
C30F10H25NO3
Molecular Weight
637.500000
Exact Mass
637.167475
InChI
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
InChIKey
MZZLGJHLQGUVPN-HAWMADMCSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
138.15
TPSA
38.77

LogP / Solubility

WLOGP
9.76
MLOGP
8.64
XLogP3
8.8
Consensus LogP
9.07
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-11.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.63
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
Leadlikeness
No
Synthetic Accessibility
5.5

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