(4-Bromophenyl)(pyridin-3-yl)methanone

Introduction

CAS No. :	14548-45-9	MDL No. :	MFCD00044286
Formula :	C12H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IDGVUIHZWDVXOQ-UHFFFAOYSA-N
M.W :	262.10	Pubchem ID :	84519
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.81
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0749 mg/ml ; 0.000286 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.373 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00118 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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