2-(2-Bromothiazol-4-yl)acetic acid

Introduction

CAS No. :	62557-07-7	MDL No. :	MFCD18410768
Formula :	C5H4BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRFOEVFLFSRHLN-UHFFFAOYSA-N
M.W :	222.06	Pubchem ID :	20288630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.36
TPSA :	78.43 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.911 mg/ml ; 0.0041 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.41 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.6 mg/ml ; 0.0117 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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