Pyridine-2-sulfonic acid

Introduction

CAS No. :	15103-48-7	MDL No. :	MFCD00234080
Formula :	C5H5NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZVLNAGYSAKYMG-UHFFFAOYSA-N
M.W :	159.16	Pubchem ID :	94849
Synonyms :		Chemical Name :	Pyridine-2-sulfonic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.1
TPSA :	75.64 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	11.0 mg/ml ; 0.0691 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	13.6 mg/ml ; 0.0857 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	6.9 mg/ml ; 0.0434 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅲ
GHS Pictogram:

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