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CAS 262352-17-0 torcetrapib molecular structure lightbox
CAS RN: 262352-17-0

torcetrapib

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6 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS262352-17-0
  • Purity/Analytical Methods: >99.0%
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262352-17-0 / ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

Standard CAS: 262352-17-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
262352-17-0
Multi CAS
Yes
Molecular Formula
C26H25F9N2O4
Molecular Weight
600.500000
Exact Mass
600.167061
InChI
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
126.78
TPSA
59.08

LogP / Solubility

WLOGP
8.2
MLOGP
7.26
XLogP3
7
Consensus LogP
7.49
Log S (ESOL)
-8.61
Class (ESOL)
Insoluble
Log S (Ali)
-10.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.97
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)
-0.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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