2-((1,4-Dioxan-2-yl)methoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one

Introduction

CAS No. :	1445846-30-9	MDL No. :	N/A
Formula :	C23H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSGKMLVYIUJQMZ-UHFFFAOYSA-N
M.W :	421.45	Pubchem ID :	71598639
Synonyms :		Chemical Name :	2-((1,4-Dioxan-2-yl)methoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.6
TPSA :	84.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.154 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.534 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.5
Solubility :	0.000133 mg/ml ; 0.000000316 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

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:

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