6-Hydroxybenzo[d][1,3]oxathiol-2-one

Introduction

CAS No. :	4991-65-5	MDL No. :	MFCD00005859
Formula :	C7H4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLYPOVJCSQHITR-UHFFFAOYSA-N
M.W :	168.17	Pubchem ID :	72139
Synonyms :	Thioxolone	Chemical Name :	6-Hydroxybenzo[d][1,3]oxathiol-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.38
TPSA :	78.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.347 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.112 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.847 mg/ml ; 0.00504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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