4808-71-3 4-Methylpyridine-3-sulfonic acid

Introduction

CAS No. :	4808-71-3	MDL No. :	MFCD00661349
Formula :	C6H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQNKGAZLNOIECR-UHFFFAOYSA-N
M.W :	173.19	Pubchem ID :	227805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.06
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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	10.3 mg/ml ; 0.0594 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	13.8 mg/ml ; 0.0798 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.02 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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