2-Morpholino-4H-pyrimido[2,1-a]isoquinolin-4-one

Introduction

CAS No. :	168425-64-7	MDL No. :	MFCD10568147
Formula :	C16H15N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVRDQVRQVGRNHG-UHFFFAOYSA-N
M.W :	281.31	Pubchem ID :	10039361
Synonyms :		Chemical Name :	2-Morpholino-4H-pyrimido[2,1-a]isoquinolin-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.69
TPSA :	46.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.474 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	4.56 mg/ml ; 0.0162 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0152 mg/ml ; 0.000054 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine