2-Allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-on

Introduction

CAS No. :	955369-56-9	MDL No. :	MFCD19443207
Formula :	C17H19N5O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTAHQYLRFXBFKB-UHFFFAOYSA-N
M.W :	357.43	Pubchem ID :	67170189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.67
TPSA :	111.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.108 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.028 mg/ml ; 0.0000784 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0271 mg/ml ; 0.0000759 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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