3-(4-Phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Introduction

CAS No. :	330786-24-8	MDL No. :	MFCD20270360
Formula :	C17H13N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYVUOZULIDAKRN-UHFFFAOYSA-N
M.W :	303.32	Pubchem ID :	22346757
Synonyms :		Chemical Name :	3-(4-Phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.04
TPSA :	89.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0244 mg/ml ; 0.0000804 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00838 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.0000818 mg/ml ; 0.00000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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