Bis(acetonitrile)palladium(II) dichloride

Introduction

CAS No. :	14592-56-4	MDL No. :	MFCD00013122
Formula :	C4H6Cl2N2Pd	Boiling Point :	-
Linear Structure Formula :	Cl2Pd(NCCH3)2	InChI Key :	RBYGDVHOECIAFC-UHFFFAOYSA-L
M.W :	259.43	Pubchem ID :	6093782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.66
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.947 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.72 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	204.0 mg/ml ; 0.785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P361+P364-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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