Tetrakis(acetonitrile)palladium(II) Ditriflate

Introduction

CAS No. :	68569-14-2	MDL No. :	MFCD28386116
Formula :	C10H12F6N4O6PdS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	568.77	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	16.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.5
TPSA :	226.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	6.91
Log Po/w (MLOGP) :	-1.27
Log Po/w (SILICOS-IT) :	-4.11
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.145 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-4.9
Solubility :	0.00724 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	3.91 mg/ml ; 0.00687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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