1-(3-Bromophenyl)propan-2-one

Introduction

CAS No. :	21906-32-1	MDL No. :	MFCD00210400
Formula :	C9H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQIZFAJMBXZVOL-UHFFFAOYSA-N
M.W :	213.07	Pubchem ID :	2734093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.92
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) :	-9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	-3.01
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.46
Solubility :	620.0 mg/ml ; 2.91 mol/l
Class :	Highly soluble
Log S (Ali) :	3.21
Solubility :	349000.0 mg/ml ; 1640.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0215 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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