4-Bromobenzo[b]thiophene-2-carboxylic acid

Introduction

CAS No. :	5194-37-6	MDL No. :	MFCD03407342
Formula :	C9H5BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LAYNZUFIYSYHIV-UHFFFAOYSA-N
M.W :	257.10	Pubchem ID :	13466538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.48
TPSA :	65.54 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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0214 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00726 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0689 mg/ml ; 0.000268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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