3-Bromo-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Introduction

CAS No. :	54738-73-7	MDL No. :	MFCD00835293
Formula :	C5H3BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAHCKNUEZSETEP-UHFFFAOYSA-N
M.W :	215.01	Pubchem ID :	135493710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.21
TPSA :	74.43 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.28 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	7.88 mg/ml ; 0.0367 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.251 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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