1-(4-Bromophenyl)-2-phenylethanone

Introduction

CAS No. :	2001-29-8	MDL No. :	MFCD00016331
Formula :	C14H11BrO	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2COC6H4Br	InChI Key :	MOSIKPSTRPODHQ-UHFFFAOYSA-N
M.W :	275.14	Pubchem ID :	519738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.82
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0125 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.93
Solubility :	0.0327 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.00021 mg/ml ; 0.000000762 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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