1-(2-Isopropoxyethyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one

Introduction

CAS No. :	890655-80-8	MDL No. :	MFCD30533444
Formula :	C11H15N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVJCUZCRPIMVLB-UHFFFAOYSA-N
M.W :	253.32	Pubchem ID :	11528958
Synonyms :	AZD 3241;BHV-3241;CAS#890655-80-8.	Chemical Name :	1-(2-Isopropoxyethyl)-2-thioxo-2,3-dihydro-1H-pyrrolo[3,2-d]pyrimidin-4(5H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.32
TPSA :	94.9 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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.72 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.664 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.197 mg/ml ; 0.000778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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

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