((1H-Benzo[d][1,2,3]triazol-1-yl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate(V)

Introduction

CAS No. :	56602-33-6	MDL No. :	MFCD00011948
Formula :	C12H22F6N6OP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGEVGECQZUIPSV-UHFFFAOYSA-N
M.W :	442.28	Pubchem ID :	151348
Synonyms :		Chemical Name :	((1H-Benzo[d][1,2,3]triazol-1-yl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate(V)

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.3
TPSA :	76.84 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 :	Yes
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.37
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	-2.1
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.00058 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.74
Solubility :	0.000081 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	5.68 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.32

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P261-P264-P271-P280-P302+P352-P304+P340+P312-P332+P313-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H315-H335	Packing Group:	Ⅱ
GHS Pictogram:

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