5-Chloroisothiazol-3-ol

Introduction

CAS No. :	25629-58-7	MDL No. :	MFCD16658894
Formula :	C3H2ClNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFIPRDRBFGJGIZ-UHFFFAOYSA-N
M.W :	135.57	Pubchem ID :	11018927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.15
TPSA :	61.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.517 mg/ml ; 0.00381 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.2 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	6.75 mg/ml ; 0.0498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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