N5-((R)-3-(Acetylthio)-1-((carboxymethyl)amino)-1-oxopropan-2-yl)-L-glutamine

Introduction

CAS No. :	3054-47-5	MDL No. :	MFCD09952588
Formula :	C12H19N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	349.36	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.58
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	79.84
TPSA :	201.19 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-4.35
Log Po/w (WLOGP) :	-1.86
Log Po/w (MLOGP) :	-4.33
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	-2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.59
Solubility :	13700.0 mg/ml ; 39.1 mol/l
Class :	Highly soluble
Log S (Ali) :	0.74
Solubility :	1910.0 mg/ml ; 5.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	141.0 mg/ml ; 0.404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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