(S)-tert-Butyl 4-(6-amino-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methylpiperazine-1-carbox

Introduction

CAS No. :	1616415-40-7	MDL No. :	MFCD30475784
Formula :	C17H27N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSZCWZVSAVPVOW-JTQLQIEISA-N
M.W :	361.44	Pubchem ID :	122172542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.65
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.96
TPSA :	102.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.228 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0998 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	1.03 mg/ml ; 0.00284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.75

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

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