8-Bromo-5-(methylthio)-[1,2,4]triazolo[4,3-c]pyrimidine

Introduction

CAS No. :	99451-55-5	MDL No. :	MFCD28502491
Formula :	C6H5BrN4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PYXSQRIHTWWWIN-UHFFFAOYSA-N
M.W :	245.10	Pubchem ID :	13519865
Synonyms :		Chemical Name :	8-Bromo-5-(methylthio)-[1,2,4]triazolo[4,3-c]pyrimidine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.2
TPSA :	68.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.175 mg/ml ; 0.000714 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.184 mg/ml ; 0.00075 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.492 mg/ml ; 0.00201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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