2,4-Dimethoxy-5H-pyrrolo[3,2-d]pyrimidine

Introduction

CAS No. :	84538-40-9	MDL No. :	MFCD12406107
Formula :	C8H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GXIYYDQWNQWIBQ-UHFFFAOYSA-N
M.W :	179.18	Pubchem ID :	5324418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.87
TPSA :	60.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.88 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.36 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.289 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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