6-Chlorobenzo[d]thiazol-2(3H)-one

Introduction

CAS No. :	62266-81-3	MDL No. :	MFCD07783782
Formula :	C7H4ClNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PUQHEPFUBPHTCG-UHFFFAOYSA-N
M.W :	185.63	Pubchem ID :	188443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	47.46
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.147 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.09 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0595 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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