8-Methoxypyrido[3,4-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	1260178-71-9	MDL No. :	MFCD21648261
Formula :	C8H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UAVYDZAGFTYRPF-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	135741620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.65
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	6.99 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	21.6 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.182 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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