Bis(benzonitrile)palladium chloride

Introduction

CAS No. :	14220-64-5	MDL No. :	MFCD00013123
Formula :	C14H10Cl2N2Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	383.57	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.02
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.000749 mg/ml ; 0.00000195 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.00113 mg/ml ; 0.00000294 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	1.5 mg/ml ; 0.0039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P311-P330-P361-P363-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H413-H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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