1-(Bis(dimethylamino)methylene)-5-chloro-1H-benzo[d][1,2,3]triazole-1-ium 3-oxide tetrafluoroborate

Introduction

CAS No. :	330641-16-2	MDL No. :	MFCD08461912
Formula :	C11H15BClF4N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GBGVQFJZGHBZMC-UHFFFAOYSA-N
M.W :	355.53	Pubchem ID :	24898642
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.73
TPSA :	50.6 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	-0.84
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0207 mg/ml ; 0.0000582 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.0269 mg/ml ; 0.0000756 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	22.4 mg/ml ; 0.0631 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.0

Signal Word:	Danger	Class:	8,4.1
Precautionary Statements:	P210-P240-P241-P264-P270-P280-P301+P310+P330-P370+P378-P405-P501	UN#:	2921
Hazard Statements:	H228-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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