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CAS 1402796-27-3 CKD-519 molecular structure lightbox
CAS RN: 1402796-27-3

CKD-519

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  • Product code: starshine_CAS1402796-27-3
  • Purity/Analytical Methods: >99.0%
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1402796-27-3 / (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

Standard CAS: 1402796-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402796-27-3
Multi CAS
No
Molecular Formula
C31H34F7NO3
Molecular Weight
601.600000
Exact Mass
601.242691
SMILES
C[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1
InChIKey
GBHPDJQHZADVAA-SOKVYYICSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
143.43
TPSA
38.77

LogP / Solubility

WLOGP
9.54
MLOGP
8.44
XLogP3
8.2
Consensus LogP
8.73
Log S (ESOL)
-9.4
Class (ESOL)
Insoluble
Log S (Ali)
-11.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.21
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)
0.38

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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