(2-Bromo-5-methoxyphenyl)(phenyl)methanone

Introduction

CAS No. :	60080-98-0	MDL No. :	MFCD00672036
Formula :	C14H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVWLVBMHNRWWTI-UHFFFAOYSA-N
M.W :	291.14	Pubchem ID :	12319458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.51
TPSA :	26.3 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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00619 mg/ml ; 0.0000213 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00811 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000425 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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