5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Introduction

CAS No. :	139756-21-1	MDL No. :
Formula :	C17H20N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXQUEDUMKWBYHI-UHFFFAOYSA-N
M.W :	312.37	Pubchem ID :	135401477
Synonyms :		Chemical Name :	5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.73
TPSA :	72.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.095 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.063 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000426 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

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

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