Benzothiazolone

Introduction

CAS No. :	934-34-9	MDL No. :	MFCD00792539
Formula :	C7H5NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	151.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.45
TPSA :	61.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.424 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.33 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.209 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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