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CAS 187389-53-3 CASPASE INHIBITOR3 molecular structure lightbox
CAS RN: 187389-53-3

CASPASE INHIBITOR3

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  • Product code: starshine_CAS187389-53-3
  • Purity/Analytical Methods: >99.0%
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187389-53-3 / methyl (3S)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

Standard CAS: 187389-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187389-53-3
Multi CAS
No
Molecular Formula
C11H18FNO5
Molecular Weight
263.260000
Exact Mass
263.116901
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=O)CF
InChI
InChI=1S/C11H18FNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)/t7-/m0/s1
InChIKey
MXOOUCRHWJYCAL-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.77
TPSA
81.7

LogP / Solubility

WLOGP
0.98
MLOGP
0.87
XLogP3
0.9
Consensus LogP
0.92
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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