1-Bromo-4-ethynylbenzene

Introduction

CAS No. :	766-96-1	MDL No. :	MFCD00168822
Formula :	C8H5Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTLVZQZDXQWLHU-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	136603
Synonyms :	1-Bromo-4-ethynylbenzene	Chemical Name :	1-Bromo-4-ethynylbenzene

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0528 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.191 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0845 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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