Isothiazol-3(2H)-one

Introduction

CAS No. :	1003-07-2	MDL No. :	MFCD09834764
Formula :	C3H3NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MGIYRDNGCNKGJU-UHFFFAOYSA-N
M.W :	101.13	Pubchem ID :	96917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.94
TPSA :	61.1 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.61
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	10.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	20.7 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	7.6 mg/ml ; 0.0752 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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