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

Introduction

CAS No. :	172889-27-9	MDL No. :	MFCD01568210
Formula :	C15H16ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBBRWFOVCUAONR-UHFFFAOYSA-N
M.W :	301.77	Pubchem ID :	4878
Synonyms :		Chemical Name :	1-(tert-Butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.74
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 :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0295 mg/ml ; 0.0000977 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0215 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00146 mg/ml ; 0.00000485 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

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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