(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid

Introduction

CAS No. :	116169-90-5	MDL No. :	MFCD06658211
Formula :	C20H27F3N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNLDFNVDZZGPHE-HOTGVXAUSA-N
M.W :	432.43	Pubchem ID :	10296454
Synonyms :		Chemical Name :	(S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	16
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.95
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	1.65 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.361 mg/ml ; 0.000834 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.61
Solubility :	0.00106 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

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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