Potassium 2,5-dihydroxybenzenesulfonate

Introduction

CAS No. :	21799-87-1	MDL No. :	MFCD00007475
Formula :	C6H5KO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKDSBABHIXQFKH-UHFFFAOYSA-M
M.W :	228.26	Pubchem ID :	23672329
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.5
TPSA :	106.04 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) :	-10.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.56
Log Po/w (XLOGP3) :	-3.49
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.67
Solubility :	1060.0 mg/ml ; 4.66 mol/l
Class :	Highly soluble
Log S (Ali) :	1.84
Solubility :	15900.0 mg/ml ; 69.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	57.3 mg/ml ; 0.251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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