5-Bromothiophene-2-carboxylic acid

Introduction

CAS No. :	7311-63-9	MDL No. :	MFCD00079725
Formula :	C5H3BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COWZPSUDTMGBAT-UHFFFAOYSA-N
M.W :	207.05	Pubchem ID :	349115
Synonyms :		Chemical Name :	5-Bromothiophene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.98
TPSA :	65.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.19 mg/ml ; 0.000917 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0638 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.61 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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