7-Bromo-4H-pyrido[1,2-a]pyrimidin-4-one

Introduction

CAS No. :	23536-76-7	MDL No. :	MFCD07434965
Formula :	C8H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYXIWCORFSTEHG-UHFFFAOYSA-N
M.W :	225.04	Pubchem ID :	23246545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.16
TPSA :	34.37 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.31 mg/ml ; 0.0058 mol/l
Class :	Soluble
Log S (Ali) :	-0.91
Solubility :	27.9 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.121 mg/ml ; 0.000538 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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