(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic

Introduction

CAS No. :	66701-25-5	MDL No. :	MFCD00080261
Formula :	C15H27N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	357.41	Pubchem ID :	-
Synonyms :	Proteinase inhibitor E 64	Chemical Name :	(2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	90.06
TPSA :	169.93 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.22
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	56.9 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-2.57
Solubility :	0.963 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	6.76 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.09

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P309+P311-P405-P501	UN#:	2811
Hazard Statements:	H372	Packing Group:	Ⅲ
GHS Pictogram:

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