1-(Bis(dimethylamino)methylene)-1H-benzo[d][1,2,3]triazole-1-ium 3-oxide hexafluorophosphate(V)

Introduction

CAS No. :	94790-37-1	MDL No. :	MFCD00075445
Formula :	C11H16F6N5OP	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQYZFNUUOSSNKT-UHFFFAOYSA-N
M.W :	379.24	Pubchem ID :	2733084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.02
TPSA :	67.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.26
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	-1.84
Consensus Log Po/w :	2.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.58
Solubility :	0.000987 mg/ml ; 0.0000026 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.43
Solubility :	0.000139 mg/ml ; 0.000000368 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	3.43 mg/ml ; 0.00906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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