2-(Chloromethyl)-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

Introduction

CAS No. :	87591-84-2	MDL No. :	MFCD03988539
Formula :	C10H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPGYSSGSLPBIFC-UHFFFAOYSA-N
M.W :	208.64	Pubchem ID :	2434823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.19
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.31 mg/ml ; 0.0063 mol/l
Class :	Soluble
Log S (Ali) :	-1.27
Solubility :	11.2 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0313 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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