6-Bromobenzo[b]thiophene-2-carbonitrile

Introduction

CAS No. :	1190198-24-3	MDL No. :	MFCD12922709
Formula :	C9H4BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FTEMXAFPAPECGA-UHFFFAOYSA-N
M.W :	238.10	Pubchem ID :	45588393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.24
TPSA :	52.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0154 mg/ml ; 0.0000646 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.00821 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0123 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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