1,1,3,3-Tetramethyl-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)isouronium tetrafluoroborate

Introduction

CAS No. :	125700-69-8	MDL No. :	MFCD00077730
Formula :	C12H16BF4N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOBCPCIJLQTYBT-UHFFFAOYSA-N
M.W :	349.09	Pubchem ID :	10882602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.13
TPSA :	63.26 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.024 mg/ml ; 0.0000688 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0195 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.602 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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