5-Bromothiophene-3-carboxylic acid

Introduction

CAS No. :	100523-84-0	MDL No. :	MFCD08695074
Formula :	C5H3BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCNXGPMGMAKDPM-UHFFFAOYSA-N
M.W :	207.05	Pubchem ID :	12039978
Synonyms :

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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.311 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.144 mg/ml ; 0.000694 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 :	2.41

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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