(2R,3R,4S)-3-Acetamido-4-guanidino-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxy

Introduction

CAS No. :	139110-80-8	MDL No. :
Formula :	C12H20N4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARAIBEBZBOPLMB-UFGQHTETSA-N
M.W :	332.31	Pubchem ID :	60855
Synonyms :	GG 167;GR 121167X	Chemical Name :	(2R,3R,4S)-3-Acetamido-4-guanidino-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.58
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	75.65
TPSA :	198.22 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) :	-10.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.07
Log Po/w (XLOGP3) :	-2.98
Log Po/w (WLOGP) :	-3.58
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-3.12
Consensus Log Po/w :	-2.56

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.51
Solubility :	1060.0 mg/ml ; 3.2 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.62
Solubility :	79.4 mg/ml ; 0.239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.64
Solubility :	14300.0 mg/ml ; 43.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.84

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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