80416-76-8 7-Chlorobenzo[d]thiazol-2(3H)-one

Introduction

CAS No. :	80416-76-8	MDL No. :	MFCD09752319
Formula :	C7H4ClNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLYFRFPTIGFBDU-UHFFFAOYSA-N
M.W :	185.63	Pubchem ID :	13227339
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.165 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.109 mg/ml ; 0.000587 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 :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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