1,2-Benzisoxazole-3-methanesulfonate Sodium Salt

Introduction

CAS No. :	73101-64-1	MDL No. :	MFCD07782146
Formula :	C8H6NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QILCHBOPDIODSB-UHFFFAOYSA-M
M.W :	235.19	Pubchem ID :	23674934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.66
TPSA :	91.61 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.38
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.09 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.82 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.496 mg/ml ; 0.00211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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

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