6-Aminopyridine-3-sulfonic acid

Introduction

CAS No. :	16250-08-1	MDL No. :	MFCD00160315
Formula :	C5H6N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXFLGKSXYWHALA-UHFFFAOYSA-N
M.W :	174.18	Pubchem ID :	459533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.5
TPSA :	101.66 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.08
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	28.6 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	21.5 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	16.9 mg/ml ; 0.0973 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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