2-Allyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-3(2H)-one

Introduction

CAS No. :	955368-90-8	MDL No. :	MFCD19443206
Formula :	C9H10N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKBQCALHIQOSTC-UHFFFAOYSA-N
M.W :	222.27	Pubchem ID :	67171470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.27
TPSA :	88.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.945 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.272 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.553 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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