Benzyl ((2S)-1-((4-fluoro-3-oxobutan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate

Introduction

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

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 Ų

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

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine