2-((3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)benzo[d]oxazole

Introduction

CAS No. :	722456-31-7	MDL No. :	MFCD03407188
Formula :	C18H12N6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZSOKHVVANONPV-UHFFFAOYSA-N
M.W :	360.39	Pubchem ID :	4058452
Synonyms :		Chemical Name :	2-((3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)thio)benzo[d]oxazole

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.0
TPSA :	107.82 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 :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00404 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000495 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.000037 mg/ml ; 0.000000103 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.31

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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