4-Pyridinesulfonic acid

Introduction

CAS No. :	5402-20-0	MDL No. :	MFCD00234082
Formula :	C5H5NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTWLOSARXIJRRJ-UHFFFAOYSA-N
M.W :	159.16	Pubchem ID :	221127
Synonyms :		Chemical Name :	4-Pyridinesulfonic 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.86
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	17.7 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	30.0 mg/ml ; 0.189 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 :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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