((3H-[1,2,3]Triazolo[4,5-b]pyridin-3-yl)oxy)tris(dimethylamino)phosphonium hexafluorophosphate(V)

Introduction

CAS No. :	156311-85-2	MDL No. :	MFCD09263289
Formula :	C11H21F6N7OP2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RQBNNDQCKMIUQJ-UHFFFAOYSA-N
M.W :	443.27	Pubchem ID :	21894514
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.55
Num. rotatable bonds :	5
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.09
TPSA :	89.73 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	6.52
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	-2.62
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00173 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.22
Solubility :	0.000268 mg/ml ; 0.000000603 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	13.4 mg/ml ; 0.0303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

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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