6-Bromothieno[3,2-b]pyridin-7-ol

Introduction

CAS No. :	875340-62-8	MDL No. :	MFCD28139683
Formula :	C7H4BrNOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VILZHAAMUURYBH-UHFFFAOYSA-N
M.W :	230.08	Pubchem ID :	13601084
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.111 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.14 mg/ml ; 0.000608 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 :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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