Ethyl 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate

Introduction

CAS No. :	853058-41-0	MDL No. :	MFCD10566078
Formula :	C9H9N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KRIZSNALCKTVLE-UHFFFAOYSA-N
M.W :	207.19	Pubchem ID :	135564366
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.8
TPSA :	87.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	8.21 mg/ml ; 0.0396 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	7.39 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.242 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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