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

Introduction

CAS No. :	172889-26-8	MDL No. :	MFCD01076570
Formula :	C16H19N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVPDNRVYHLRXLX-UHFFFAOYSA-N
M.W :	281.36	Pubchem ID :	1400
Synonyms :	EI 275;AGL 1872;PP1 (Src Inhibitor)	Chemical Name :	1-(tert-Butyl)-3-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.7
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0544 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0382 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00227 mg/ml ; 0.00000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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

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