2789-89-1 1,2-Bis(4-bromophenyl)ethyne

Introduction

CAS No. :	2789-89-1	MDL No. :	MFCD00185147
Formula :	C14H8Br2	Boiling Point :	-
Linear Structure Formula :	BrC6H4CCC6H4Br	InChI Key :	FJQGIJIHOXZMMJ-UHFFFAOYSA-N
M.W :	336.02	Pubchem ID :	3464242
Synonyms :		Chemical Name :	1,2-Bis(4-bromophenyl)ethyne

Physicochemical Properties

Num. heavy atoms :	16
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 :	74.26
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	5.32
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	5.62
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	4.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.83
Solubility :	0.000497 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00285 mg/ml ; 0.00000848 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000717 mg/ml ; 0.000000213 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P391-P403+P233-P405-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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