1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Introduction

CAS No. :	221243-82-9	MDL No. :	MFCD03425471
Formula :	C19H19N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSHQBIXMLULFEV-UHFFFAOYSA-N
M.W :	317.39	Pubchem ID :	4877
Synonyms :	1-NA-PP 1;PP1 Analog	Chemical Name :	1-(tert-Butyl)-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.24
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00885 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.79
Solubility :	0.00514 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000137 mg/ml ; 0.000000432 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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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