Palladium(II) 2,2,2-trifluoroacetate

Introduction

CAS No. :	42196-31-6	MDL No. :	MFCD00013204
Formula :	C4F6O4Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBDBXAQKXCXZCJ-UHFFFAOYSA-L
M.W :	332.45	Pubchem ID :	2733347
Synonyms :		Chemical Name :	Palladium(II) 2,2,2-trifluoroacetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.5
TPSA :	80.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.409 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.255 mg/ml ; 0.000768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	275.0 mg/ml ; 0.826 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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