2-Bromo-1-(3-methoxyphenyl)ethanone

Introduction

CAS No. :	5000-65-7	MDL No. :	MFCD00000199
Formula :	C9H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IOOHBIFQNQQUFI-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	101294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.0
TPSA :	26.3 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.187 mg/ml ; 0.000814 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.337 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0419 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

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