7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Introduction

CAS No. :	663619-89-4	MDL No. :	MFCD11113209
Formula :	C21H24N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPRAGQJXBLMUEL-UHFFFAOYSA-N
M.W :	364.44	Pubchem ID :	9907093
Synonyms :		Chemical Name :	7-Methyl-2-morpholino-9-(1-(phenylamino)ethyl)-4H-pyrido[1,2-a]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.75
TPSA :	58.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.125 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.65 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.00042 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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