(S)-4-(6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiper

Introduction

CAS No. :	1616413-96-7	MDL No. :	MFCD01744844
Formula :	C20H26N8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRONAJQPZWDYAR-ZDUSSCGKSA-N
M.W :	410.47	Pubchem ID :	76282073
Synonyms :		Chemical Name :	(S)-4-(6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.93
TPSA :	114.43 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.127 mg/ml ; 0.00031 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0749 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0229 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.69

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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