2-Bromothieno[3,2-c]pyridin-4-ol

Introduction

CAS No. :	28948-60-9	MDL No. :	MFCD19687059
Formula :	C7H4BrNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZDUWCUXIWRAXLF-UHFFFAOYSA-N
M.W :	230.08	Pubchem ID :	12875893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.34
TPSA :	61.36 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0481 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.035 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.128 mg/ml ; 0.000557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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