5-Bromo-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Introduction

CAS No. :	22276-97-7	MDL No. :	MFCD09999236
Formula :	C6H4BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJUAXRSIRZNYBE-UHFFFAOYSA-N
M.W :	214.02	Pubchem ID :	135478871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.41
TPSA :	61.54 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.7 mg/ml ; 0.00794 mol/l
Class :	Soluble
Log S (Ali) :	-1.38
Solubility :	8.86 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.106 mg/ml ; 0.000495 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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