2-((1-Benzyl-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one

Introduction

CAS No. :	1628332-52-4	MDL No. :	MFCD32067913
Formula :	C17H13N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTYRLXUTLYBVHH-UHFFFAOYSA-N
M.W :	319.32	Pubchem ID :	135567128
Synonyms :		Chemical Name :	2-((1-Benzyl-1H-pyrazol-4-yl)oxy)pyrido[3,4-d]pyrimidin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.21
TPSA :	85.69 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.23 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.405 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000295 mg/ml ; 0.000000925 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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