825-90-1 Sodium 4-hydroxybenzenesulfonate

Introduction

CAS No. :	825-90-1	MDL No. :	MFCD00044734
Formula :	C6H5NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYMHXIQVEAYSJD-UHFFFAOYSA-M
M.W :	196.16	Pubchem ID :	4379756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	36.47
TPSA :	85.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.86
Log Po/w (XLOGP3) :	-1.83
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-1.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	122.0 mg/ml ; 0.62 mol/l
Class :	Very soluble
Log S (Ali) :	0.55
Solubility :	689.0 mg/ml ; 3.51 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	13.3 mg/ml ; 0.0678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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