1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridin-1-ium-3-carboxylate

Introduction

CAS No. :	17720-18-2	MDL No. :	MFCD30730071
Formula :	C11H13NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUEDDPCUCPRQNY-ZYUZMQFOSA-N
M.W :	255.22	Pubchem ID :	161233
Synonyms :		Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridin-1-ium-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.73
TPSA :	113.93 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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.99
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	-3.38
Log Po/w (MLOGP) :	-1.31
Log Po/w (SILICOS-IT) :	-1.55
Consensus Log Po/w :	-2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	42.5 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	40.2 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.81
Solubility :	1650.0 mg/ml ; 6.47 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.51

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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