1,3-Dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione

Introduction

CAS No. :	46155-89-9	MDL No. :	MFCD00457572
Formula :	C8H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XLSXPKZIKMPZHK-UHFFFAOYSA-N
M.W :	179.18	Pubchem ID :	206249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.34
TPSA :	59.79 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.83 mg/ml ; 0.0381 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	33.0 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	6.0 mg/ml ; 0.0335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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