Di(pyridin-2-yl)methanone

Introduction

CAS No. :	19437-26-4	MDL No. :	MFCD00006288
Formula :	C11H8N2O	Boiling Point :	-
Linear Structure Formula :	CO(NC5H4)2	InChI Key :	QPOWUYJWCJRLEE-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	88065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.91
TPSA :	42.85 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.45 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.905 mg/ml ; 0.00491 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.014 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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