3-Methylpyridine-2-sulfonic acid hydrate

Introduction

CAS No. :	1914148-55-2	MDL No. :	MFCD29918419
Formula :	C6H9NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RSQIMDKJHKOOQW-UHFFFAOYSA-N
M.W :	191.21	Pubchem ID :	118988930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.11
TPSA :	84.87 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	11.6 mg/ml ; 0.0608 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	13.6 mg/ml ; 0.0713 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.34 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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