1-(4-Bromothiazol-2-yl)ethanone

Introduction

CAS No. :	208264-53-3	MDL No. :	MFCD10697512
Formula :	C5H4BrNOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQJROTDRGHSQNZ-UHFFFAOYSA-N
M.W :	206.06	Pubchem ID :	11171754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.01
TPSA :	58.2 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.396 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.299 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.67 mg/ml ; 0.00325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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