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[ CAS No. 197855-65-5 ] {[proInfo.proName]}

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Chemical Structure| 197855-65-5
Chemical Structure| 197855-65-5
Structure of 197855-65-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 197855-65-5 ]

CAS No. :197855-65-5 MDL No. :MFCD02684535
Formula : C21H23FN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ASXVEBPEZMSPHB-PKHIMPSTSA-N
M.W : 386.42 Pubchem ID :6915837
Synonyms :
(1S)-Z-FA-FMK;Z-Phe-Ala-Fluoromethyl Ketone;Z-FA-fluoromethyl ketone
Chemical Name :Benzyl ((2S)-1-((4-fluoro-3-oxobutan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate

Calculated chemistry of [ 197855-65-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 102.08
TPSA : 84.5 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 2.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.192 mg/ml ; 0.000496 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0524 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.51
Solubility : 0.000118 mg/ml ; 0.000000305 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.66

Safety of [ 197855-65-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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