1-(4-Bromophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

Introduction

CAS No. :	864872-05-9	MDL No. :	MFCD06661809
Formula :	C11H7BrN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUVAKUUZYPEPAW-UHFFFAOYSA-N
M.W :	291.10	Pubchem ID :	135523801
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.19
TPSA :	63.57 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0811 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.25 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00715 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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