2-Methylisothiazol-3(2H)-one hydrate(50% H2O)

Introduction

CAS No. :	2089381-44-0	MDL No. :	MFCD30729981
Formula :	C4H7NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQAJSAKLJLEPQY-UHFFFAOYSA-N
M.W :	133.17	Pubchem ID :	127255390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.89
TPSA :	59.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	18.8 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	60.4 mg/ml ; 0.453 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	26.1 mg/ml ; 0.196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P270-P271-P272-P273-P280-P284-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P361+P364-P391-P403+P233-P405-P501	UN#:	2928
Hazard Statements:	H301+H311-H314-H317-H330-H410	Packing Group:	Ⅱ
GHS Pictogram:

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