17347-32-9 6-Bromobenzothiophene

Introduction

CAS No. :	17347-32-9	MDL No. :	MFCD11226847
Formula :	C8H5BrS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQIMJOXSDVGEBU-UHFFFAOYSA-N
M.W :	213.09	Pubchem ID :	12744400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.53
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0164 mg/ml ; 0.0000769 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.91
Solubility :	0.0262 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0134 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319-H413	Packing Group:
GHS Pictogram:

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