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

Introduction

CAS No. :	156311-83-0	MDL No. :	MFCD03703417
Formula :	C17H27F6N7OP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBZAHNDHLWAZQC-UHFFFAOYSA-N
M.W :	521.38	Pubchem ID :	11038641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.34
TPSA :	89.73 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.08
Log Po/w (WLOGP) :	6.98
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000876 mg/ml ; 0.000000168 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.74
Solubility :	0.00000938 mg/ml ; 0.000000018 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	1.75 mg/ml ; 0.00337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.45

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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