3-Nitrobenzenesulfonic acid hydrate

Introduction

CAS No. :	79326-96-8	MDL No. :	MFCD00151046
Formula :	C6H7NO6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQEALYGHSZTSEQ-UHFFFAOYSA-N
M.W :	221.19	Pubchem ID :	2735103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.17
TPSA :	117.8 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.25
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	-1.87
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	17.3 mg/ml ; 0.0782 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	6.27 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	16.2 mg/ml ; 0.0735 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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