13667-12-4 1-Bromo-4-(phenylethynyl)benzene

Introduction

CAS No. :	13667-12-4	MDL No. :	MFCD01596910
Formula :	C14H9Br	Boiling Point :	-
Linear Structure Formula :	BrC6H4CCC6H5	InChI Key :	XLHCHVUFUPJPEO-UHFFFAOYSA-N
M.W :	257.13	Pubchem ID :	290888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.56
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	4.98
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.000867 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00152 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000361 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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