1034305-17-3|2-(5-Bromo-2-fluorobenzyl)benzo[b]thiophene

Introduction

CAS No. :	1034305-17-3	MDL No. :	MFCD28144826
Formula :	C15H10BrFS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IKGTVOQAJKYBGO-UHFFFAOYSA-N
M.W :	321.21	Pubchem ID :	66608287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.94
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	5.81
Log Po/w (MLOGP) :	5.41
Log Po/w (SILICOS-IT) :	6.63
Consensus Log Po/w :	5.36

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.000404 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000287 mg/ml ; 0.000000894 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.37
Solubility :	0.0000136 mg/ml ; 0.0000000424 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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