2'-Bromoacetophenone

Introduction

CAS No. :	2142-69-0	MDL No. :	MFCD00000067
Formula :	C8H7BrO	Boiling Point :	-
Linear Structure Formula :	BrC6H4C(O)CH3	InChI Key :	PIMNFNXBTGPCIL-UHFFFAOYSA-N
M.W :	199.04	Pubchem ID :	75060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.34
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.257 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.06 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0512 mg/ml ; 0.000257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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