2-Bromothiazole-5-carboxylic acid

Introduction

CAS No. :	54045-76-0	MDL No. :	MFCD04115730
Formula :	C4H2BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BESGTWHUMYHYEQ-UHFFFAOYSA-N
M.W :	208.03	Pubchem ID :	2763210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.77
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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.483 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.162 mg/ml ; 0.000781 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.2 mg/ml ; 0.0298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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