2-(3H-[1,2,3]Triazolo[4,5-b]pyridin-3-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate

Introduction

CAS No. :	873798-09-5	MDL No. :	MFCD08064301
Formula :	C10H15BF4N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUPDFAPCZZXFMX-UHFFFAOYSA-N
M.W :	322.07	Pubchem ID :	11099301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.44
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	-2.36
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0227 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.00802 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	6.89 mg/ml ; 0.0214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P264-P271-P240-P261-P280-P305+P351+P338-P302+P352-P304+P340-P312-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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